LAMMPS WWW Site

LAMMPS Publications

This page lists papers that cite LAMMPS via the original 1995 J Comp Phys paper discussed here, which includes a discussion of the basic parallel algorithms in LAMMPS. Papers that describe later algorithmic development in LAMMPS are also listed here.

This list is generated from the ISI WWW of Knowledge bibliographic database. Many of the papers listed include discussions of simulation results generated with LAMMPS, but some describe other codes or algorithms and may only cite LAMMPS in passing.

If your paper is not listed here for some reason, feel free to send us the info. If the simulations in your paper produced cool pictures or animations, we'll be pleased to add them to the Pictures or Movies pages, if you send email to the developers.


2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 and before

2014

At the end of the year, papers published in 2014 that cite LAMMPS will be posted here.


2013

MICROSTRUCTURAL EVOLUTION OF SiC DURING MELTING PROCESS, Yan, Wanjun and Xie, Quan and Gao, Tinghong and Guo, Xiaotian, MODERN PHYSICS LETTERS B, 27, (2013). (DOI: 10.1142/S021798491350231X) (abstract)

Mechanical behavior of FCC single crystals at finite temperatures in the presence of point defects, Salehinia, I. and Bahr, D. F., MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 588, 340-346 (2013). (DOI: 10.1016/j.msea.2013.09.059) (abstract)

Linear aggregation of proteins on the membrane as a prelude to membrane remodeling, Simunovic, Mijo and Srivastava, Anand and Voth, Gregory A., PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 20396-20401 (2013). (DOI: 10.1073/pnas.1309819110) (abstract)

Atomistic investigation of structural and mechanical properties of silicon carbon nitride with different SiC/Si3N4 ratios, Liao, Ningbo and Xue, Wei and Zhou, Hongming and Zhang, Miao, MATERIALS CHEMISTRY AND PHYSICS, 143, 223-227 (2013). (DOI: 10.1016/j.matchemphys.2013.08.055) (abstract)

A molecular dynamics study on tensile strength and failure modes of carbon nanotube junctions, Li, Ming and Kang, Zhan and Li, Rui and Meng, Xianhong and Lu, Yanjun, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, (2013). (DOI: 10.1088/0022-3727/46/49/495301) (abstract)

Enhancement of Lithium Ion Mobility in Ionic Liquid Electrolytes in Presence of Additives, Deshpande, Anirudh and Kariyawasam, Lahiru and Dutta, Prashanta and Banerjee, Soumik, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 25343-25351 (2013). (DOI: 10.1021/jp409498w) (abstract)

Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study, Yue, Da-Chuan and Ma, Tian-Bao and Hu, Yuan-Zhong and Yeon, Jejoon and van Duin, Adri C. T. and Wang, Hui and Luo, Jianbin, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 25604-25614 (2013). (DOI: 10.1021/jp406360u) (abstract)

Nitrogen Doping Mechanism in Small Diameter Single-Walled Carbon Nanotubes: Impact on Electronic Properties and Growth Selectivity, Barzegar, Hamid Reza and Gracia-Espino, Eduardo and Sharifi, Tiva and Nitze, Florian and Wagberg, Thomas, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 25805-25816 (2013). (DOI: 10.1021/jp409518m) (abstract)

Nanowire Templated Semihollow Bicontinuous Graphene Scrolls: Designed Construction, Mechanism, and Enhanced Energy Storage Performance, Yan, Mengyu and Wan, Fengchao and Han, Chunhua and Ma, Xinyu and Xu, Xu and An, Qinyou and Xu, Lin and Niu, Chaojiang and Zhao, Yunlong and Tian, Xiaocong and Hu, Ping and Wu, Hengan and Mai, Liqiang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 18176-18182 (2013). (DOI: 10.1021/ja409027s) (abstract)

Surprising behaviour during dissipation and collision of flexural waves in carbon nanotubes, Saranam, Venkata Rajesh and Greaney, P. Alex, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, (2013). (DOI: 10.1088/0022-3727/46/48/485502) (abstract)

Modified embedded-atom method used to derive interatomic potentials for defects and phase formation in the W-C system, Chen, P. H. and Nordlund, K., PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.214101) (abstract)

Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation, Isele-Holder, Rolf E. and Mitchell, Wayne and Hammond, Jeff R. and Kohlmeyer, Axel and Ismail, Ahmed E., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5412-5420 (2013). (DOI: 10.1021/ct4004614) (abstract)

Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires Using GPU Computing, French, William R. and Pervaje, Amulya K. and Santos, Andrew P. and Iacovella, Christopher R. and Cummings, Peter T., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5558-5566 (2013). (DOI: 10.1021/ct400885z) (abstract)

Crystallisation of ice in charged Pt nanochannel, Zhang, X. X. and Lu, Y. J. and Chen, M., MOLECULAR PHYSICS, 111, 3808-3814 (2013). (DOI: 10.1080/00268976.2013.793830) (abstract)

From atoms to product reliability: toward a generalized multiscale simulation approach, Gerrer, Louis and Ling, Sanliang and Amoroso, Salvatore Maria and Asenov, Plamen and Shluger, Alexandre L. and Asenov, Asen, JOURNAL OF COMPUTATIONAL ELECTRONICS, 12, 638-650 (2013). (DOI: 10.1007/s10825-013-0513-4) (abstract)

A molecular dynamics study on the effect of thermostat selection on the physical behavior of water molecules inside single walled carbon nanotubes, Krishnan, T. V. Sachin and Babu, Jeetu S. and Sathian, Sarith P., JOURNAL OF MOLECULAR LIQUIDS, 188, 42-48 (2013). (DOI: 10.1016/j.molliq.2013.09.015) (abstract)

A refined parameterization of the analytical Cd-Zn-Te bond-order potential, Ward, Donald K. and Zhou, Xiaowang and Wong, Bryan M. and Doty, F. Patrick, JOURNAL OF MOLECULAR MODELING, 19, 5469-5477 (2013). (DOI: 10.1007/s00894-013-2004-8) (abstract)

Using collective variables to drive molecular dynamics simulations, Fiorin, Giacomo and Klein, Michael L. and Henin, Jerome, MOLECULAR PHYSICS, 111, 3345-3362 (2013). (DOI: 10.1080/00268976.2013.813594) (abstract)

Electronically coarse-grained molecular dynamics using quantum Drude oscillators, Jones, A. P. and Crain, J. and Cipcigan, F. S. and Sokhan, V. P. and Modani, M. and Martyna, G. J., MOLECULAR PHYSICS, 111, 3465-3477 (2013). (DOI: 10.1080/00268976.2013.843032) (abstract)

First-Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass, Zapol, Peter and He, Haiying and Kwon, Kideok D. and Criscenti, Louise J., INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 4, 395-407 (2013). (DOI: 10.1111/ijag.12052) (abstract)

Enhancing the plasticity of metallic glasses: Shear band formation, nanocomposites and nanoglasses investigated by molecular dynamics simulations, Albe, Karsten and Ritter, Yvonne and Sopu, Daniel, MECHANICS OF MATERIALS, 67, 94-103 (2013). (DOI: 10.1016/j.mechmat.2013.06.004) (abstract)

Atomistic Simulations of Ultrashort Pulsed Laser Ablation of Polycrystalline Diamond, Li, Z. Q. and Wang, J. and Sun, T., CURRENT NANOSCIENCE, 9, 804-811 (2013). (DOI: ) (abstract)

An embedded atom method potential of beryllium, Agrawal, Anupriya and Mishra, Rohan and Ward, Logan and Flores, Katharine M. and Windl, Wolfgang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/8/085001) (abstract)

Modified embedded-atom method interatomic potentials for pure Y and the V-Pd-Y ternary system, Ko, Won-Seok and Lee, Byeong-Joo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/8/085008) (abstract)

Atomistic modeling of He embrittlement at grain boundaries of alpha-Fe: a common feature over different grain boundaries, Suzudo, T. and Yamaguchi, M. and Tsuru, T., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/8/085013) (abstract)

Coarse-grained simulation of molecular mechanisms of recovery in thermally activated shape-memory polymers, Abberton, Brendan C. and Liu, Wing Kam and Keten, Sinan, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 2625-2637 (2013). (DOI: 10.1016/j.jmps.2013.08.003) (abstract)

MCCCS Towhee: a tool for Monte Carlo molecular simulation, Martin, Marcus G., MOLECULAR SIMULATION, 39, 1184-1194 (2013). (DOI: 10.1080/08927022.2013.828208) (abstract)

Experiences with the publicly available multipurpose simulation code, Music, Chempath, Shaji and Dueren, Tina and Sarkisov, Lev and Snurr, Randall Q., MOLECULAR SIMULATION, 39, 1195-1204 (2013). (DOI: 10.1080/08927022.2013.819103) (abstract)

DL\_MONTE: a general purpose program for parallel Monte Carlo simulation, Purton, J. A. and Crabtree, J. C. and Parker, S. C., MOLECULAR SIMULATION, 39, 1240-1252 (2013). (DOI: 10.1080/08927022.2013.839871) (abstract)

On the inner workings of Monte Carlo codes, Dubbeldam, David and Torres-Knoop, Ariana and Walton, Krista S., MOLECULAR SIMULATION, 39, 1253-1292 (2013). (DOI: 10.1080/08927022.2013.819102) (abstract)

Exploiting hierarchy parallelism for molecular dynamics on a petascale heterogeneous system, Wu, Qiang and Yang, Canqun and Tang, Tao and Xiao, Liquan, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 73, 1592-1604 (2013). (DOI: 10.1016/j.jpdc.2013.07.015) (abstract)

Investigation of the effects of methanol presence on characteristics of sulfonated aromatic electrolyte membranes: Molecular dynamics simulations, Bahlakeh, Ghasem and Nikazar, Manouchehr and Hafezi, Mohammad-Javad and Hasani-Sadrabadi, Mohammad Mahdi, JOURNAL OF POWER SOURCES, 243, 935-945 (2013). (DOI: 10.1016/j.jpowsour.2013.06.066) (abstract)

Mechanical properties of bioinspired bicontinuous nanocomposites, Sun, Xiao-Yu and Li, Qunyang and Gu, Yuantong and Feng, Xi-Qiao, COMPUTATIONAL MATERIALS SCIENCE, 80, 71-78 (2013). (DOI: 10.1016/j.commatsci.2013.04.012) (abstract)

Analysis of Molecular Clusters in Simulations of Lithium-Ion Battery Electrolytes, Tenney, Craig M. and Cygan, Randall T., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 24673-24684 (2013). (DOI: 10.1021/jp4039122) (abstract)

Ab Initio Crystallization of Alkanes: Structure and Kinetics of Nuclei Formation, Zerze, Hasan and Mittal, Jeetain and McHugh, Anthony J., MACROMOLECULES, 46, 9151-9157 (2013). (DOI: 10.1021/ma401836b) (abstract)

Molecular Mechanism of Stabilization of Thin Films for Improved Water Evaporation Protection, Yiapanis, George and Christofferson, Andrew J. and Plazzer, Michael and Weir, Michael P. and Prime, Emma L. and Qiao, Greg G. and Solomon, David H. and Yarovsky, Irene, LANGMUIR, 29, 14451-14459 (2013). (DOI: 10.1021/la402275p) (abstract)

Nematic-Field-Driven Positioning of Particles in Liquid Crystal Droplets, Whitmer, Jonathan K. and Wang, Xiaoguang and Mondiot, Frederic and Miller, Daniel S. and Abbott, Nicholas L. and de Pablo, Juan J., PHYSICAL REVIEW LETTERS, 111, (2013). (DOI: 10.1103/PhysRevLett.111.227801) (abstract)

Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane plus perfluorohexane), Morgado, Pedro and Black, Jana and Lewis, J. Ben and Iacovella, Christopher R. and McCabe, Clare and Martins, Luis F. G. and Filipe, Eduardo J. M., FLUID PHASE EQUILIBRIA, 358, 161-165 (2013). (DOI: 10.1016/j.fluid.2013.07.060) (abstract)

Investigation of temperature and pressure dependent equilibrium and transport properties of liquid acetone by molecular dynamics simulation, Ghatee, Mohammad Hadi and Taslimian, Saiedeh, FLUID PHASE EQUILIBRIA, 358, 226-232 (2013). (DOI: 10.1016/j.fluid.2013.08.015) (abstract)

Compressibility and pressure correlations in isotropic solids and fluids, Wittmer, J. P. and Xu, H. and Polinska, P. and Gillig, C. and Helfferich, J. and Weysser, F. and Baschnagel, J., EUROPEAN PHYSICAL JOURNAL E, 36, 1-17 (2013). (DOI: 10.1140/epje/i2013-13131-y) (abstract)

Computational study of imperfect networks using a coarse-grained model, Sliozberg, Yelena R. and Chantawansri, Tanya L., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4832140) (abstract)

Phase separation of mixed polymer brushes on surfaces with nonuniform curvature, Tung, Clarion and Cacciuto, A., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4829638) (abstract)

Twin Induced Sensitivity Enhancement of HMX versus Shock: A Molecular Reactive Force Field Simulation, Wen, Yushi and Xue, Xianggui and Zhou, Xiaoqing and Guo, Feng and Long, Xinping and Zhou, Yang and Li, Hongzhen and Zhang, Chaoyang, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 24368-24374 (2013). (DOI: 10.1021/jp4072795) (abstract)

Thermal stability of idealized folded carbyne loops, Cranford, Steven W., NANOSCALE RESEARCH LETTERS, 8, (2013). (DOI: 10.1186/1556-276X-8-490) (abstract)

A transition from localized shear banding to homogeneous superplastic flow in nanoglass, Adibi, Sara and Sha, Zhen-Dong and Branicio, Paulo S. and Joshi, Shailendra P. and Liu, Zi-Shun and Zhang, Yong-Wei, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4833018) (abstract)

Structure of nanoscale gas bubbles in metals, Caro, A. and Schwen, D. and Martinez, E., APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4833775) (abstract)

The interplay between strain and size effects on the thermal conductance of grain boundaries in graphene, Tang, Shengjie and Kulkarni, Yashashree, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4833636) (abstract)

Efficient parallelization of short-range molecular dynamics simulations on many-core systems, Meyer, R., PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.053309) (abstract)

Curvature Effects on the Interfacial Capacitance of Carbon Nanotubes in an Ionic Liquid, Paek, Eunsu and Pak, Alexander J. and Hwang, Gyeong S., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 23539-23546 (2013). (DOI: 10.1021/jp408085w) (abstract)

Traction and nonequilibrium phase behavior of confined sheared liquids at high pressure, Gattinoni, Chiara and Heyes, David M. and Lorenz, Christian D. and Dini, Daniele, PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.052406) (abstract)

Superionic behavior in polyethylene-oxide-based single-ion conductors, Lin, Kan-Ju and Maranas, Janna K., PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.052602) (abstract)

Computational Study of Nanoparticle Dispersion and Spatial Distribution in Polymer Matrix under Oscillatory Shear Flow, Chen, Yulong and Liu, Li and Yang, Qingyuan and Wen, Shipeng and Zhang, Liqun and Zhong, Chongli, LANGMUIR, 29, 13932-13942 (2013). (DOI: 10.1021/la4028496) (abstract)

Do Transport Properties of Entangled Linear Polymers Scale with Excess Entropy?, Voyiatzis, Evangelos and Mueller-Plathe, Florian and Boehm, Michael C., MACROMOLECULES, 46, 8710-8723 (2013). (DOI: 10.1021/ma401617z) (abstract)

Size-dependent elasticity of amorphous silica nanowire: A molecular dynamics study, Yuan, Fenglin and Huang, Liping, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4830038) (abstract)

Microsegregation effects on the thermal conductivity of silicon-germanium alloys, Lee, Yongjin and Hwang, Gyeong S., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4828884) (abstract)

Fracture and buckling of piezoelectric nanowires subject to an electric field, Zhang, Jin and Wang, Chengyuan and Adhikari, Sondipon, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4829277) (abstract)

Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid, Das, Chandan K. and Singh, Jayant K., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4827397) (abstract)

Thermal transpiration through single walled carbon nanotubes and graphene channels, Thekkethala, Joe Francis and Sathian, Sarith P., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4828705) (abstract)

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations, Qi, Tingting and Bauschlicher, Jr., Charles W. and Lawson, John W. and Desai, Tapan G. and Reed, Evan J., JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11115-11125 (2013). (DOI: 10.1021/jp4081096) (abstract)

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 2. Elementary Reaction Paths, Bauschlicher, Jr., Charles W. and Qi, Tingting and Reed, Evan J. and Lenfant, Antonin and Lawson, John W. and Desai, Tapan G., JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11126-11135 (2013). (DOI: 10.1021/jp406786a) (abstract)

Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation, Vlcek, Lukas and Chialvo, Ariel A. and Simonson, J. Michael, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11328-11338 (2013). (DOI: 10.1021/jp408632e) (abstract)

Ellipsoidal Janus Nanoparticles Adsorbed at the Water-Oil Interface: Some Evidence of Emergent Behavior, Luu, Xuan-Cuong and Yu, Jing and Striolo, Alberto, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 13922-13929 (2013). (DOI: 10.1021/jp407495z) (abstract)

Molecular Simulation of Electrolyte-Induced Interfacial Interaction between SDS/Graphene Assemblies, Wu, Bin and Yang, Xiaoning, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 23216-23223 (2013). (DOI: 10.1021/jp4038842) (abstract)

Toward Determination of the New Hydrogen Hydrate Clathrate Structures, Smirnov, Grigory S. and Stegailov, Vladimir V., JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 3560-3564 (2013). (DOI: 10.1021/jz401669d) (abstract)

Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds, Joshi, Kaushik L. and Raman, Sumathy and van Duin, Adri C. T., JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 3792-3797 (2013). (DOI: 10.1021/jz4019223) (abstract)

Thermal transport in lattice-constrained 2D hybrid graphene heterostructures, Song, Jun and Medhekar, Nikhil V., JOURNAL OF PHYSICS-CONDENSED MATTER, 25, (2013). (DOI: 10.1088/0953-8984/25/44/445007) (abstract)

Effect of Water on Structural and Frictional Properties of Self Assembled Monolayers, Ramin, Leyla and Jabbarzadeh, Ahmad, LANGMUIR, 29, 13367-13378 (2013). (DOI: 10.1021/la403321a) (abstract)

Transiting the Molecular Potential Energy Surface along Low Energy Pathways: The TRREAT Algorithm, Campana, Carlos and Miller, Ronald E., JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2502-2513 (2013). (DOI: 10.1002/jcc.23408) (abstract)

Effects of loading mode and orientation on deformation mechanism of graphene nano-ribbons, Sun, Y. J. and Ma, F. and Huang, Y. H. and Hu, T. W. and Xu, K. W. and Chu, Paul K., APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4829480) (abstract)

Nanoparticulated Dense and Stress-Free Ceramic Thick Film for Material Integration, Imanaka, Yoshihiko and Amada, Hideyuki and Kumasaka, Fumiaki and Takahashi, Norihiko and Yamasaki, Takahiro and Ohfuchi, Mari and Kaneta, Chioko, ADVANCED ENGINEERING MATERIALS, 15, 1129-1135 (2013). (DOI: 10.1002/adem.201300174) (abstract)

Assessment of structures and stabilities of defect clusters and surface energies predicted by nine interatomic potentials for UO2, Taller, Stephen A. and Bai, Xian-Ming, JOURNAL OF NUCLEAR MATERIALS, 443, 84-98 (2013). (DOI: 10.1016/j.jnucmat.2013.06.038) (abstract)

Large Counterions Boost the Solubility and Renormalized Charge of Suspended Nanoparticles, Ivan Guerrero-Garcia, Guillermo and Gonzalez-Mozuelos, Pedro and Olvera de la Cruz, Monica, ACS NANO, 7, 9714-9723 (2013). (DOI: 10.1021/nn404477b) (abstract)

Polymer-Induced Inverse-Temperature Crystallization of Nanoparticles on a Substrate, Cao, Xue-Zheng and Merlitz, Holger and Wu, Chen-Xu and Sommer, Jens-Uwe, ACS NANO, 7, 9920-9926 (2013). (DOI: 10.1021/nn4037738) (abstract)

Anomalous structural evolution and liquid fragility signatures in Cu-Zr and Cu-Hf liquids and glasses, Mauro, N. A. and Vogt, Adam J. and Johnson, Mark L. and Bendert, James C. and Soklaski, Ryan and Yang, Li and Kelton, K. F., ACTA MATERIALIA, 61, 7411-7421 (2013). (DOI: 10.1016/j.actamat.2013.08.047) (abstract)

Lithium diffusion in silicon and induced structure disorder: A molecular dynamics study, Wang, Huanyu and Ji, Xiao and Chen, Chi and Xu, Kui and Miao, Ling, AIP ADVANCES, 3, (2013). (DOI: 10.1063/1.4829440) (abstract)

Nanorings and rods interconnected by self-assembly mimicking an artificial network of neurons, Escarcega-Bobadilla, Martha V. and Zelada-Guillen, Gustavo A. and Pyrlin, Sergey V. and Wegrzyn, Marcin and Ramos, Marta M. D. and Gimenez, Enrique and Stewart, Andrew and Maier, Gerhard and Kleij, Arjan W., NATURE COMMUNICATIONS, 4, (2013). (DOI: 10.1038/ncomms3648) (abstract)

Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry, Guo, Shan and Moore, Timothy C. and Iacovella, Christopher R. and Strickland, L. Anderson and McCabe, Clare, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5116-5126 (2013). (DOI: 10.1021/ct400431e) (abstract)

Microstructure versus Flaw: Mechanisms of Failure and Strength in Nanostructures, Gu, X. Wendy and Wu, Zhaoxuan and Zhang, Yong-Wei and Srolovitz, David J. and Greer, Julia R., NANO LETTERS, 13, 5703-5709 (2013). (DOI: 10.1021/nl403453h) (abstract)

Thermal stability of water up to super-critical states: Application of the singular value decomposition and grund functions, di Dio, Philipp J., JOURNAL OF MOLECULAR LIQUIDS, 187, 206-217 (2013). (DOI: 10.1016/j.molliq.2013.07.013) (abstract)

MD simulation and evaluation of the self-diffusion coefficients in aqueous NaCl solutions at different temperatures and concentrations, Ghaffari, Ali and Rahbar-Kelishami, Ahrhad, JOURNAL OF MOLECULAR LIQUIDS, 187, 238-245 (2013). (DOI: 10.1016/j.molliq.2013.08.004) (abstract)

Molecular dynamics simulation of chains mobility in polyethylene crystal, Sultanov, V. I. and Atrazhev, V. V. and Dmitriev, D. V. and Burlatsky, S. F., JETP LETTERS, 98, 294-297 (2013). (DOI: 10.1134/S0021364013180112) (abstract)

Critical Scales Govern the Mechanical Fragmentation Mechanisms of Biomolecular Assemblies, Sullivan, Matthew and Keten, Sinan, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, (2013). (DOI: 10.1115/1.4023681) (abstract)

A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium, Lin DeYe and Wang Yi and Shang ShunLi and Lu ZhaoPing and Liu ZiKui and Hui XiDong, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 56, 2071-2080 (2013). (DOI: 10.1007/s11433-013-5219-x) (abstract)

Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature, Arab, Behrouz and Shokuhfar, Ali, JOURNAL OF MOLECULAR MODELING, 19, 5053-5062 (2013). (DOI: 10.1007/s00894-013-1996-4) (abstract)

Homoepitaxial growth of non-polar AlN crystals using molecular dynamics simulations, Leathersich, Jeff and Suvarna, Puneet and Tungare, Mihir and Shahedipour-Sandvik, F. (Shadi), SURFACE SCIENCE, 617, 36-41 (2013). (DOI: 10.1016/j.susc.2013.07.017) (abstract)

A molecular dynamics simulation of 3D rough lubricated contact, Zheng, Xuan and Zhu, Hongtao and Tieu, A. Kiet and Kosasih, Buyung, TRIBOLOGY INTERNATIONAL, 67, 217-221 (2013). (DOI: 10.1016/j.triboint.2013.07.015) (abstract)

Adhesion between two radially collapsed single-walled carbon nanotubes, Zhang, Cun and Chen, Lei and Chen, Shaohua, ACTA MECHANICA, 224, 2759-2770 (2013). (DOI: 10.1007/s00707-013-0894-2) (abstract)

Simulation of Platelets Suspension Flowing Through a Stenosis Model Using a Dissipative Particle Dynamics Approach, Soares, Joao S. and Gao, Chao and Alemu, Yared and Slepian, Marvin and Bluestein, Danny, ANNALS OF BIOMEDICAL ENGINEERING, 41, 2318-2333 (2013). (DOI: 10.1007/s10439-013-0829-z) (abstract)

Thermal conductivity and tensile response of defective graphene: A molecular dynamics study, Mortazavi, Bohayra and Ahzi, Said, CARBON, 63, 460-470 (2013). (DOI: 10.1016/j.carbon.2013.07.017) (abstract)

Scalability study of molecular dynamics simulation on Godson-T many-core architecture, Peng, Liu and Tan, Guangming and Kalia, Rajiv K. and Nakano, Aiichiro and Vashishta, Priya and Fan, Dongrui and Zhang, Hao and Song, Fenglong, JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, 73, 1469-1482 (2013). (DOI: 10.1016/j.jpdc.2012.07.007) (abstract)

Nanotwins in nanocrystalline Mg-Al alloys: an insight from high-resolution TEM and molecular dynamics simulation, Pozuelo, M. and Mathaudhu, S. N. and Kim, S. and Li, B. and Kao, W. H. and Yang, J. -M., PHILOSOPHICAL MAGAZINE LETTERS, 93, 640-647 (2013). (DOI: 10.1080/09500839.2013.833353) (abstract)

Design maps for cellular uptake of gene nanovectors by computer simulation, Ding, Hong-ming and Ma, Yu-qiang, BIOMATERIALS, 34, 8401-8407 (2013). (DOI: 10.1016/j.biomaterials.2013.06.067) (abstract)

Enhanced mechanical properties of carbon nanotube networks by mobile and discrete binders, Wang, Chao and Wang, Lifeng and Xu, Zhiping, CARBON, 64, 237-244 (2013). (DOI: 10.1016/j.carbon.2013.07.058) (abstract)

Studying the elastic properties of nanocrystalline copper using a model of randomly packed uniform grains, Gao, Guo-Jie J. and Wang, Yun-Jiang and Ogata, Shigenobu, COMPUTATIONAL MATERIALS SCIENCE, 79, 56-62 (2013). (DOI: 10.1016/j.commatsci.2013.05.053) (abstract)

Particularities of nucleation and growth of the B2-phase: Results of simulations for the Al50Ni50 alloy, Ovrutsky, Anatoly and Prokhoda, Alexander, COMPUTATIONAL MATERIALS SCIENCE, 79, 193-200 (2013). (DOI: 10.1016/j.commatsci.2013.05.045) (abstract)

Grain size effect on microstructural properties of 3D nanocrystalline magnesium under tensile deformation, Moitra, Amitava, COMPUTATIONAL MATERIALS SCIENCE, 79, 247-251 (2013). (DOI: 10.1016/j.commatsci.2013.05.051) (abstract)

Surface and interface controlled yielding and plasticity in fivefold twinned Ag nanowires, Sun, Mingfei and Cao, Ronggen and Xiao, Fei and Deng, Chuang, COMPUTATIONAL MATERIALS SCIENCE, 79, 289-295 (2013). (DOI: 10.1016/j.commatsci.2013.06.021) (abstract)

A molecular dynamics study of the Si-nanowire@carbon-nanotube nanocomposite with sp(3) interfacial bonding, Wu, J. and Zhang, K. W. and Peng, X. Y. and Li, S. M. and Sun, L. Z. and Zhong, J. X., COMPUTATIONAL MATERIALS SCIENCE, 79, 650-655 (2013). (DOI: 10.1016/j.commatsci.2013.07.029) (abstract)

Effect of defects on the local shell buckling and post-buckling behavior of single and multi-walled carbon nanotubes, Eftekhari, Mehdi and Mohammadi, Soheil and Khoei, Amir Reza, COMPUTATIONAL MATERIALS SCIENCE, 79, 736-744 (2013). (DOI: 10.1016/j.commatsci.2013.07.034) (abstract)

Hot spot and temperature analysis of shocked hydrocarbon polymer foams using molecular dynamics simulation, Lane, J. Matthew D. and Grest, Gary S. and Mattsson, Thomas R., COMPUTATIONAL MATERIALS SCIENCE, 79, 873-876 (2013). (DOI: 10.1016/j.commatsci.2013.06.044) (abstract)

Molecular modeling of crosslinked graphene-epoxy nanocomposites for characterization of elastic constants and interfacial properties, Rahman, R. and Haque, A., COMPOSITES PART B-ENGINEERING, 54, 353-364 (2013). (DOI: 10.1016/j.compositesb.2013.05.034) (abstract)

Effect of triangular vacancy defect on thermal conductivity and thermal rectification in graphene nanoribbons, Yang, Ping and Li, Xialong and Zhao, Yanfan and Yang, Haiying and Wang, Shuting, PHYSICS LETTERS A, 377, 2141-2146 (2013). (DOI: 10.1016/j.physleta.2013.05.058) (abstract)

Nonlinear mechanics of thermoreversibly associating dendrimer glasses, Srikanth, Arvind and Hoy, Robert S. and Rinderspacher, Berend C. and Andzelm, Jan W., PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.042607) (abstract)

Slow relaxation in structure-forming ferrofluids, Sreekumari, Aparna and Ilg, Patrick, PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.042315) (abstract)

The peeling behaviour of a graphene sheet on a nano-scale corrugated surface, Chen, Hao and Chen, Shaohua, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, (2013). (DOI: 10.1088/0022-3727/46/43/435305) (abstract)

Interfacial Properties of Oxidized Polystyrene and Its Interaction with Water, Bekele, Selemon and Tsige, Mesfin, LANGMUIR, 29, 13230-13238 (2013). (DOI: 10.1021/la403099e) (abstract)

Detailed atomistic simulation of the nano-sorption and nano-diffusivity of water, tyrosol, vanillic acid, and p-coumaric acid in single wall carbon nanotubes, Anastassiou, Alexandros and Karahaliou, Elena K. and Alexiadis, Orestis and Mavrantzas, Vlasis G., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4825397) (abstract)

Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials, Cai, Y. and Zhao, F. P. and An, Q. and Wu, H. A. and Goddard, III, W. A. and Luo, S. N., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4825400) (abstract)

Dislocation-induced acoustic nonlinearity parameter in crystalline solids, Chen, Zimu and Qu, Jianmin, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4826523) (abstract)

Thermal conductivity of nanocrystalline SiGe alloys using molecular dynamics simulations, da Cruz, Carolina Abs and Katcho, Nebil A. and Mingo, Natalio and Veiga, Roberto G. A., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4826526) (abstract)

Molecular dynamics simulations of shock waves in cis-1,4-polybutadiene melts, He, Lan and Sewell, Thomas D. and Thompson, Donald L., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4824546) (abstract)

High-pressure melting of tantalum from the modified Z method, Wang, Shuaichuang and Liu, Haifeng and Zhang, Gongmu and Song, Haifeng, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4827857) (abstract)

Interdiffusion of Ni-Al multilayers: A continuum and molecular dynamics study, Xu, Rong-Guang and Falk, Michael L. and Weihs, Timothy P., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4826527) (abstract)

Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential, Marchatt, Remi and Genest, Alexander and Krueger, Sven and Roesch, Notker, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 21810-21822 (2013). (DOI: 10.1021/jp4061686) (abstract)

Double Resolution Model for Studying TMAO/Water Effective Interactions, Larini, Luca and Shea, Joan-Emma, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 13268-13277 (2013). (DOI: 10.1021/jp403635g) (abstract)

Orbital-Free Density-Functional Theory Simulations of the Dynamic Structure Factor of Warm Dense Aluminum, White, T. G. and Richardson, S. and Crowley, B. J. B. and Pattison, L. K. and Harris, J. W. O. and Gregori, G., PHYSICAL REVIEW LETTERS, 111, (2013). (DOI: 10.1103/PhysRevLett.111.175002) (abstract)

Electrostatic complexation of linear polyelectrolytes with soft spherical nanoparticles, Cao, Qianqian and Bachmann, Michael, CHEMICAL PHYSICS LETTERS, 586, 51-55 (2013). (DOI: 10.1016/j.cplett.2013.09.014) (abstract)

Structural evolution and kinetics in Cu-Zr metallic liquids from molecular dynamics simulations, Ward, Logan and Miracle, Dan and Windl, Wolfgang and Senkov, Oleg N. and Flores, Katharine, PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.134205) (abstract)

Excess-Entropy Scaling for Gas Diffusivity in Nanoporous Materials, Liu, Yu and Fu, Jia and Wu, Jianzhong, LANGMUIR, 29, 12997-13002 (2013). (DOI: 10.1021/la403082q) (abstract)

Viscoelasticity of stepped interfaces, Skirlo, S. A. and Demkowicz, M. J., APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4827103) (abstract)

Thermal conductivity of hybrid graphene/silicon heterostructures, Jing, Yuhang and Hu, Ming and Guo, Licheng, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4826492) (abstract)

Unified interatomic potential and energy barrier distributions for amorphous oxides, Trinastic, J. P. and Hamdan, R. and Wu, Y. and Zhang, L. and Cheng, Hai-Ping, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4825197) (abstract)

A molecular dynamics simulation of DNA damage induction by ionizing radiation, Abolfath, Ramin M. and Carlson, David J. and Chen, Zhe J. and Nath, Ravinder, PHYSICS IN MEDICINE AND BIOLOGY, 58, 7143-7157 (2013). (DOI: 10.1088/0031-9155/58/20/7143) (abstract)

Effects of nano-scale grain boundaries in Cu on its Bauschinger's effect and response to cyclic deformation, Zhu, D. and Zhang, H. and Li, D. Y., MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 583, 140-150 (2013). (DOI: 10.1016/j.msea.2013.06.050) (abstract)

First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations, Rom, Naomi and Hirshberg, Barak and Zeiri, Yehuda and Furman, David and Zybin, Sergey V. and Goddard, III, William A. and Kosloff, Ronnie, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 21043-21054 (2013). (DOI: 10.1021/jp404907b) (abstract)

On the heredity and evolution of icosahedral clusters during the rapid solidification of liquid Cu50Zr50 alloys, Wen, D. D. and Peng, P. and Jiang, Y. Q. and Liu, R. S., JOURNAL OF NON-CRYSTALLINE SOLIDS, 378, 61-70 (2013). (DOI: 10.1016/j.jnoncrysol.2013.06.010) (abstract)

New Layered Structures of Cuprous Chalcogenides as Thin Film Solar Cell Materials: Cu2Te and Cu2Se, Nguyen, Manh Cuong and Choi, Jin-Ho and Zhao, Xin and Wang, Cai-Zhuang and Zhang, Zhenyu and Ho, Kai-Ming, PHYSICAL REVIEW LETTERS, 111, (2013). (DOI: 10.1103/PhysRevLett.111.165502) (abstract)

Toward Generating Low-Friction Nanoengineered Surfaces with Liquid-Vapor Interfaces, Yong, Xin and Zhang, Lucy T., LANGMUIR, 29, 12623-12627 (2013). (DOI: 10.1021/la402653f) (abstract)

Buckling-induced dislocation emission in thin films on substrates, Ruffini, Antoine and Durinck, Julien and Colin, Jerome and Coupeau, Christophe and Grilhe, Jean, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 50, 3717-3722 (2013). (DOI: 10.1016/j.ijsolstr.2013.07.015) (abstract)

On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip, Schaefer, Jonathan and Stukowski, Alexander and Albe, Karsten, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4821763) (abstract)

Charge of water droplets in non-polar oils, Schoeler, Andreas M. and Josephides, Dimitris N. and Sajjadi, Shahriar and Lorenz, Christian D. and Mesquida, Patrick, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4824180) (abstract)

A first-principles based force-field for Li+ and OH- in ethanolic solution, Milek, Theodor and Meyer, Bernd and Zahn, Dirk, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4824300) (abstract)

Percolation of high-density polymer regions in nanocomposites: The underlying property for mechanical reinforcement, Padmanabhan, Venkat, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4824765) (abstract)

Ice nucleation by electric surface fields of varying range and geometry, Yan, J. Y. and Patey, G. N., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4824139) (abstract)

Size dependent elastic moduli of CdSe nanocrystal superlattices predicted from atomistic and coarse grained models, Zanjani, Mehdi B. and Lukes, Jennifer R., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4822039) (abstract)

Disruption of superlattice phonons by interfacial mixing, Huberman, Samuel C. and Larkin, Jason M. and McGaughey, Alan J. H. and Amon, Cristina H., PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.155311) (abstract)

Imaging Atomic Rearrangements in Two-Dimensional Silica Glass: Watching Silica's Dance, Huang, Pinshane Y. and Kurasch, Simon and Alden, Jonathan S. and Shekhawat, Ashivni and Alemi, Alexander A. and McEuen, Paul L. and Sethna, James P. and Kaiser, Ute and Muller, David A., SCIENCE, 342, 224-227 (2013). (DOI: 10.1126/science.1242248) (abstract)

Improved ReaxFF Force Field Parameters for Au-S-C-H Systems, Bae, Gyun-Tack and Aikens, Christine M., JOURNAL OF PHYSICAL CHEMISTRY A, 117, 10438-10446 (2013). (DOI: 10.1021/jp405992m) (abstract)

Graphene on Ru(0001) Moire Corrugation Studied by Scanning Tunneling Microscopy on Au/Graphene/Ru(0001) Heterostructures, Cortes, R. and Acharya, D. P. and Ciobanu, C. V. and Sutter, E. and Sutter, P., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 20675-20680 (2013). (DOI: 10.1021/jp406415h) (abstract)

Influence of Capillary Bridge Formation onto the Silica Nanoparticle Interaction Studied by Grand Canonical Monte Carlo Simulations, Leroch, Sabine and Wendland, Martin, LANGMUIR, 29, 12410-12420 (2013). (DOI: 10.1021/la402002f) (abstract)

Role of molecule flexibility on the nucleation of dislocations in molecular crystals, Munday, Lynn B. and Mitchell, Robert L. and Knap, Jaroslaw and Chung, Peter W., APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4824711) (abstract)

Thermal conductivity of ZnTe nanowires, Davami, Keivan and Weathers, Annie and Kheirabi, Nazli and Mortazavi, Bohayra and Pettes, Michael T. and Shi, Li and Lee, Jeong-Soo and Meyyappan, M., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4824687) (abstract)

Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations, Chartier, Alain and Golovchuk, Bogdan and Gosse, Stephane and Van Brutzel, Laurent, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4822262) (abstract)

Numerical evidences for a free energy barrier in starlike polymer brushes, Cui, Wei and Su, Chan-Fei and Wu, Chen-Xu and Merlitz, Holger and Sommer, Jens-Uwe, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4823766) (abstract)

Size and boundary effects on the diffusive behavior of elongated colloidal particles in a strongly confined dense dispersion, Naderi, Saber and van der Schoot, Paul, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4823736) (abstract)

Cosolvent or Antisolvent? A Molecular View of the Interface between Ionic Liquids and Cellulose upon Addition of Another Molecular Solvent, Huo, Feng and Liu, Zhiping and Wang, Wenchuan, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 11780-11792 (2013). (DOI: 10.1021/jp407480b) (abstract)

Continuum Theory of Phase Separation Kinetics for Active Brownian Particles, Stenhammar, Joakim and Tiribocchi, Adriano and Allen, Rosalind J. and Marenduzzo, Davide and Cates, Michael E., PHYSICAL REVIEW LETTERS, 111, (2013). (DOI: 10.1103/PhysRevLett.111.145702) (abstract)

Bending-induced delamination of van der Waals solids, Koskinen, Pekka, JOURNAL OF PHYSICS-CONDENSED MATTER, 25, (2013). (DOI: 10.1088/0953-8984/25/39/395303) (abstract)

Pyrolysis of CL20-TNT cocrystal from ReaxFF/lg reactive molecular dynamics simulations, Liu Hai and Li Qi-Kai and He Yuan-Hang, ACTA PHYSICA SINICA, 62, (2013). (DOI: 10.7498/aps.62.208202) (abstract)

A track study on icosahedral clusters inherited from liquid in the process of rapid solidification of Cu64Zr36 alloy, Wen Da-Dong and Peng Ping and Jiang Yuan-Qi and Tian Ze-An and Liu Rang-Su, ACTA PHYSICA SINICA, 62, (2013). (DOI: 10.7498/aps.62.196101) (abstract)

Generation and evolution of vacancy-type defects in nano-Cu films during plastic deformation by means molecular dynamics, Xu Shuang and Guo Ya-Fang, ACTA PHYSICA SINICA, 62, (2013). (DOI: 10.7498/aps.62.196201) (abstract)

Multiscale simulation of neutron induced damage in tritium breeding blankets with different spectral shifters, Choi, Yong Hee and Joo, Han Gyu, FUSION ENGINEERING AND DESIGN, 88, 2471-2475 (2013). (DOI: 10.1016/j.fusengdes.2013.05.085) (abstract)

Analytical Bond-order Potential for hcp-Y, Fan, Kai-min and Yang, Li and Tang, Jing and Sun, Qing-qiang and Dai, Yun-ya and Peng, Shu-ming and zhou, Xiao-song and Zu, Xiao-tao, CHINESE JOURNAL OF CHEMICAL PHYSICS, 26, 526-532 (2013). (DOI: 10.1063/1674-0068/26/05/526-532) (abstract)

A generalization of the Coulomb's friction law: from graphene to macroscale, Pugno, Nicola M. and Yin, Qifang and Shi, Xinghua and Capozza, Rosario, MECCANICA, 48, 1845-1851 (2013). (DOI: 10.1007/s11012-013-9789-5) (abstract)

The effect of system boundaries on the mean free path for confined gases, Prabha, Sooraj K. and Sreehari, P. D. and Gopal, Murali M. and Sathian, Sarith P., AIP ADVANCES, 3, (2013). (DOI: 10.1063/1.4824634) (abstract)

Molecular Dynamics Simulation of Self-rotation Effects on Ultra-precision Polishing of Single-crystal Copper, Yang, Yihan and Zhao, Hongwei and Zhang, Lin and Shao, Mingkun and Liu, Hongda and Huang, Hu, AIP ADVANCES, 3, (2013). (DOI: 10.1063/1.4824625) (abstract)

Molecular Dynamics Simulation of Tensile Deformation of Ti-Al Nano-Rod with Low Al Content, Zhang Xiaoyong and Zhang Bin and Li Chao and Zhou Kechao, RARE METAL MATERIALS AND ENGINEERING, 42, 2057-2062 (2013). (DOI: ) (abstract)

Density functional theory simulation of liquid helium-4 in aerogel, Lysogorskiy, Yu. V. and Tayurskii, D. A., JETP LETTERS, 98, 209-213 (2013). (DOI: 10.1134/S0021364013170104) (abstract)

A complete absorption mechanism of stacking fault tetrahedron by screw dislocation in copper, Fan, Haidong and Wang, Qingyuan, JOURNAL OF NUCLEAR MATERIALS, 441, 211-215 (2013). (DOI: 10.1016/j.jnucmat.2013.05.058) (abstract)

Charge-optimized many-body (COMB) potential for zirconium, Noordhoek, Mark J. and Liang, Tao and Lu, Zizhe and Shan, Tzu-Ray and Sinnott, Susan B. and Phillpot, Simon R., JOURNAL OF NUCLEAR MATERIALS, 441, 274-279 (2013). (DOI: 10.1016/j.jnucmat.2013.06.004) (abstract)

A systematic study on the interfacial energy of O-line interfaces in fcc/bcc systems, Dai, Fuzhi and Zhang, Wenzheng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/7/075002) (abstract)

Enhanced thermal characterization of silica aerogels through molecular dynamics simulation, Yeo, J. J. and Liu, Z. S. and Ng, T. Y., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/7/075004) (abstract)

Molecular dynamics simulations of the size effect of titanium single-crystal nanopillars orientated for double prismatic slips, Ren, Junqiang and Sun, Qiaoyan and Xiao, Lin and Ding, Xiangdong and Sun, Jun, PHILOSOPHICAL MAGAZINE LETTERS, 93, 583-590 (2013). (DOI: 10.1080/09500839.2013.825738) (abstract)

Atomistic Molecular Dynamics Study of Structural and Thermomechanical Properties of Zdol Lubricants on Hydrogenated Diamond-Like Carbon, Sorkin, V. and Sha, Z. D. and Branicio, P. S. and Pei, Q. X. and Zhang, Y. W., IEEE TRANSACTIONS ON MAGNETICS, 49, 5227-5235 (2013). (DOI: 10.1109/TMAG.2013.2262946) (abstract)

Electron-irradiation-induced reinforcement of reduced graphene oxide papers, Jin, Enze and He, Jianying and Sheng, Kaixuan and Zhang, Zhiliang and Shi, Gaoquan and Zheng, Quanshui, ACTA MATERIALIA, 61, 6466-6473 (2013). (DOI: 10.1016/j.actamat.2013.07.025) (abstract)

An artificial neural network-based multiscale method for hybrid atomistic-continuum simulations, Asproulis, Nikolaos and Drikakis, Dimitris, MICROFLUIDICS AND NANOFLUIDICS, 15, 559-574 (2013). (DOI: 10.1007/s10404-013-1154-4) (abstract)

Effect of incident angle on thin film growth: A molecular dynamics simulation study, Cao, Yongzhi and Zhang, Junjie and Wu, Chao and Yu, Fuli, THIN SOLID FILMS, 544, 496-499 (2013). (DOI: 10.1016/j.tsf.2013.01.067) (abstract)

An improved atomistic simulation based mixed-mode cohesive zone law considering non-planar crack growth, Paliwal, B. and Cherkaoui, M., INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 50, 3346-3360 (2013). (DOI: 10.1016/j.ijsolstr.2013.06.002) (abstract)

Influences Analysis of Nanometric Cutting Single-Crystal Copper via Molecular Dynamics Simulation, Zhang, Lin and Zhao, Hongwei and Zhang, Peng and Shi, Chengli, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10, 2462-2472 (2013). (DOI: 10.1166/jctn.2013.3232) (abstract)

Molecular modeling of cracks at interfaces in nanoceramic composites, Pavia, F. and Curtin, W. A., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1971-1982 (2013). (DOI: 10.1016/j.jmps.2013.06.001) (abstract)

Molecular dynamics study on the equal biaxial tension of Cu/Ag bilayer films, Yuan, Lin and Xu, Zhenhai and Shan, Debin and Guo, Bin, APPLIED SURFACE SCIENCE, 282, 450-455 (2013). (DOI: 10.1016/j.apsusc.2013.05.150) (abstract)

Mechanism of the superior mechanical strength of nanometer-sized metal single crystals revealed, Afify, N. D. and Salem, H. G. and Yavari, A. and El Sayed, T., COMPUTATIONAL MATERIALS SCIENCE, 78, 34-38 (2013). (DOI: 10.1016/j.commatsci.2013.05.011) (abstract)

Pumping of water through carbon nanotubes by rotating electric field and rotating magnetic field, Li, Xiao-Peng and Kong, Gao-Pan and Zhang, Xing and He, Guo-Wei, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4824441) (abstract)

Few layer graphene based superlattices as efficient thermal insulators, Ni, Yuxiang and Chalopin, Yann and Volz, Sebastian, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4824013) (abstract)

The dissociation of the a plus c dislocation in GaN, Hirsch, P. B. and Lozano, J. G. and Rhode, S. and Horton, M. K. and Moram, M. A. and Zhang, S. and Kappers, M. J. and Humphreys, C. J. and Yasuhara, A. and Okunishi, E. and Nellist, P. D., PHILOSOPHICAL MAGAZINE, 93, 3925-3938 (2013). (DOI: 10.1080/14786435.2013.797617) (abstract)

Nonhysteretic Superelasticity of Shape Memory Alloys at the Nanoscale, Zhang, Zhen and Ding, Xiangdong and Sun, Jun and Suzuki, Tetsuro and Lookman, Turab and Otsuka, Kazuhiro and Ren, Xiaobing, PHYSICAL REVIEW LETTERS, 111, (2013). (DOI: 10.1103/PhysRevLett.111.145701) (abstract)

GALAMOST: GPU-accelerated large-scale molecular simulation toolkit, Zhu, You-Liang and Liu, Hong and Li, Zhan-Wei and Qian, Hu-Jun and Milano, Giuseppe and Lu, Zhong-Yuan, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2197-2211 (2013). (DOI: 10.1002/jcc.23365) (abstract)

Molecular dynamics studies of thermal dissipation during shock induced spalling, Xiang, Meizhen and Hu, Haibo and Chen, Jun and Liao, Yi, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4821341) (abstract)

Effective potentials for representing polymers in melts as chains of interacting soft particles, Clark, A. J. and McCarty, J. and Guenza, M. G., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4821818) (abstract)

Funneling and frustration in the energy landscapes of some designed and simplified proteins, Truong, Ha H. and Kim, Bobby L. and Schafer, Nicholas P. and Wolynes, Peter G., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4813504) (abstract)

Phonon transport assisted by inter-tube carbon displacements in carbon nanotube mats, Aitkaliyeva, Assel and Chen, Di and Shao, Lin, SCIENTIFIC REPORTS, 3, (2013). (DOI: 10.1038/srep02774) (abstract)

Hydrogen-induced change in core structures of {110}111 edge and {110}111 screw dislocations in iron, Wang, Shuai and Hashimoto, Naoyuki and Ohnuki, Somei, SCIENTIFIC REPORTS, 3, (2013). (DOI: 10.1038/srep02760) (abstract)

Collective stringlike motion of semiflexible filamentous particles in columnar liquid crystalline phases, Naderi, Saber and van der Schoot, Paul, PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.032307) (abstract)

Deformation-induced grain growth and twinning in nanocrystalline palladium thin films, Kobler, Aaron and Lohmiller, Jochen and Schaefer, Jonathan and Kerber, Michael and Castrup, Anna and Kashiwar, Ankush and Gruber, Patric A. and Albe, Karsten and Hahn, Horst and Kuebel, Christian, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 4, 554-566 (2013). (DOI: 10.3762/bjnano.4.64) (abstract)

Phonon thermal conductivity of monolayer MoS2 sheet and nanoribbons, Liu, Xiangjun and Zhang, Gang and Pei, Qing-Xiang and Zhang, Yong-Wei, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4823509) (abstract)

Effects of impact velocity on pressure-driven nanofluid, Liu, Hailong and Cao, Guoxin, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4821151) (abstract)

Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study, Liu, Hongjun and Maginn, Edward, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4821155) (abstract)

Ion selection of charge-modified large nanopores in a graphene sheet, Zhao, Shijun and Xue, Jianming and Kang, Wei, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4821161) (abstract)

Atomic roughness enhanced friction on hydrogenated graphene, Dong, Yalin and Wu, Xiawa and Martini, Ashlie, NANOTECHNOLOGY, 24, (2013). (DOI: 10.1088/0957-4484/24/37/375701) (abstract)

Plasticity of nanocrystalline alloys with chemical order: on the strength and ductility of nanocrystalline Ni-Fe, Schaefer, Jonathan and Albe, Karsten, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 4, 542-553 (2013). (DOI: 10.3762/bjnano.4.63) (abstract)

Nonspecific bridging-induced attraction drives clustering of DNA-binding proteins and genome organization, Brackley, Chris A. and Taylor, Stephen and Papantonis, Argyris and Cook, Peter R. and Marenduzzo, Davide, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, E3605-E3611 (2013). (DOI: 10.1073/pnas.1302950110) (abstract)

Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal, Higginbotham, A. and Suggit, M. J. and Bringa, E. M. and Erhart, P. and Hawreliak, J. A. and Mogni, G. and Park, N. and Remington, B. A. and Wark, J. S., PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.104105) (abstract)

Investigating the malleability of RNA aptamers, Ilgu, Muslum and Wang, Tianjiao and Lamm, Monica H. and Nilsen-Hamilton, Marit, METHODS, 63, 178-187 (2013). (DOI: 10.1016/j.ymeth.2013.03.016) (abstract)

Inverse Hall-Petch relationship in nanocrystalline tantalum, Tang, Yizhe and Bringa, Eduardo M. and Meyers, Marc A., MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 580, 414-426 (2013). (DOI: 10.1016/j.msea.2013.05.024) (abstract)

Shock compression of hydrocarbon foam to 200GPa: Experiments, atomistic simulations, and mesoscale hydrodynamic modeling, Root, Seth and Haill, Thomas A. and Lane, J. Matthew D. and Thompson, Aidan P. and Grest, Gary S. and Schroen, Diana G. and Mattsson, Thomas R., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4821109) (abstract)

Atomistic simulations, mesoscopic modeling, and theoretical analysis of thermal conductivity of bundles composed of carbon nanotubes, Volkov, Alexey N. and Salaway, Richard N. and Zhigilei, Leonid V., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4819911) (abstract)

Interplay between crystallization and glass transition in binary Lennard-Jones mixtures, Banerjee, Atreyee and Chakrabarty, Suman and Bhattacharyya, Sarika Maitra, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4820402) (abstract)

Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation, Pedersen, Ulf R., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4818747) (abstract)

Study of the structure dependent behavior of polyelectrolyte in water, Tucker, Ashley K. and Stevens, Mark J., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4820527) (abstract)

Dissipative particle dynamics study of translational diffusion of rigid-chain rodlike polymer in nematic phase, Zhao, Tongyang and Wang, Xiaogong, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4820134) (abstract)

ReaDDy - A Software for Particle-Based Reaction-Diffusion Dynamics in Crowded Cellular Environments, Schoeneberg, Johannes and Noe, Frank, PLOS ONE, 8, (2013). (DOI: 10.1371/journal.pone.0074261) (abstract)

Origin of chains of Au-PbS Nano-Dumbbells in space, Mondal, Chandana and Khan, Ali Hossain and Das, Bidisa and Acharya, Somobrata and Sengupta, Surajit, SCIENTIFIC REPORTS, 3, (2013). (DOI: 10.1038/srep02612) (abstract)

Atomistic understanding of diffusion kinetics in nanocrystals from molecular dynamics simulations, Wang, Yun-Jiang and Gao, Guo-Jie J. and Ogata, Shigenobu, PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.115413) (abstract)

A test of systematic coarse-graining of molecular dynamics simulations: Transport properties, Fu, Chia-Chun and Kulkarni, Pandurang M. and Shell, M. Scott and Leal, L. Gary, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4819472) (abstract)

Perspective: Coarse-grained models for biomolecular systems, Noid, W. G., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4818908) (abstract)

Improved coarse-grained model for molecular-dynamics simulations of water nucleation, Zipoli, Federico and Laino, Teodoro and Stolz, Steffen and Martin, Elyette and Winkelmann, Christoph and Curioni, Alessandro, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4819136) (abstract)

Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO3, Liu, Shi and Grinberg, Ilya and Takenaka, Hiroyuki and Rappe, Andrew M., PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.104102) (abstract)

Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics, Isborn, Christine M. and Tang, Chun and Martini, Ashlie and Johnson, Erin R. and Otero-de-la-Roza, Alberto and Tung, Vincent C., JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 2914-2918 (2013). (DOI: 10.1021/jz401369s) (abstract)

Simulations of Anionic Lipid Membranes: Development of Interaction-Specific Ion Parameters and Validation Using NMR Data, Venable, Richard M. and Luo, Yun and Gawrisch, Klaus and Roux, Benoit and Pastor, Richard W., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 10183-10192 (2013). (DOI: 10.1021/jp401512z) (abstract)

Calculations of Critical Micelle Concentration by Dissipative Particle Dynamics Simulations: The Role of Chain Rigidity, Lee, Ming-Tsung and Vishnyakov, Aleksey and Neimark, Alexander V., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 10304-10310 (2013). (DOI: 10.1021/jp4042028) (abstract)

The role of thermal fluctuations on the formation and stability of nano-scale drops, Gopan, Nandu and Sathian, Sarith P., COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 432, 19-28 (2013). (DOI: 10.1016/j.colsurfa.2013.04.047) (abstract)

Slip asymmetry in the molecular crystal cyclotrimethylenetrinitramine, Mathew, N. and Picu, R. C., CHEMICAL PHYSICS LETTERS, 582, 78-81 (2013). (DOI: 10.1016/j.cplett.2013.07.057) (abstract)

Computing Gibbs free energy differences by interface pinning, Pedersen, Ulf R. and Hummel, Felix and Kresse, Georg and Kahl, Gerhard and Dellago, Christoph, PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.094101) (abstract)

Intracellular Facilitated Diffusion: Searchers, Crowders, and Blockers, Brackley, C. A. and Cates, M. E. and Marenduzzo, D., PHYSICAL REVIEW LETTERS, 111, (2013). (DOI: 10.1103/PhysRevLett.111.108101) (abstract)

Atomistic origin of glass-like Zn4Sb3 thermal conductivity, Li, Xudong and Carrete, Jesus and Lin, Jianping and Qiao, Guanjun and Wang, Zhao, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4820247) (abstract)

Diffraction line broadening from nanocrystals under large hydrostatic pressures, Burgess, Michael and Leonardi, Alberto and Leoni, Matteo and Scardi, Paolo, POWDER DIFFRACTION, 28, S184-S196 (2013). (DOI: 10.1017/S088571561300105X) (abstract)

Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials, Liang, Tao and Shan, Tzu-Ray and Cheng, Yu-Ting and Devine, Bryce D. and Noordhoek, Mark and Li, Yangzhong and Lu, Zhize and Phillpot, Simon R. and Sinnott, Susan B., MATERIALS SCIENCE \& ENGINEERING R-REPORTS, 74, 255-279 (2013). (DOI: 10.1016/j.mser.2013.07.001) (abstract)

Mechanical Behavior and Structural Evolution of Carbon Nanotube Films and Fibers Under Tension: A Coarse-Grained Molecular Dynamics Study, Lu, Weibang and Liu, Xia and Li, Qingwen and Byun, Joon-Hyung and Chou, Tsu-Wei, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, (2013). (DOI: 10.1115/1.4023684) (abstract)

Rule-based modeling and simulations of the inner kinetochore structure, Tschernyschkow, Sergej and Herda, Sabine and Gruenert, Gerd and Doering, Volker and Goerlich, Dennis and Hofmeister, Antje and Hoischen, Christian and Dittrich, Peter and Diekmann, Stephan and Ibrahim, Bashar, PROGRESS IN BIOPHYSICS \& MOLECULAR BIOLOGY, 113, 33-45 (2013). (DOI: 10.1016/j.pbiomolbio.2013.03.010) (abstract)

Processes of DNA condensation induced by multivalent cations: Approximate annealing experiments and molecular dynamics simulations, Chai Ai-Hua and Ran Shi-Yong and Zhang Dong and Jiang Yang-Wei and Yang Guang-Can and Zhang Lin-Xi, CHINESE PHYSICS B, 22, (2013). (DOI: 10.1088/1674-1056/22/9/098701) (abstract)

Mechanical behavior of Cu-Zr bulk metallic glasses (BMGs): A molecular dynamics approach, Imran, Muhammad and Hussain, Fayyaz and Rashid, Muhammad and Cai, Yongqing and Ahmad, S. A., CHINESE PHYSICS B, 22, (2013). (DOI: 10.1088/1674-1056/22/9/096101) (abstract)

Strictly Two-Dimensional Self-Avoiding Walks: Density Crossover Scaling, Schulmann, N. and Meyer, H. and Kreer, T. and Cavallo, A. and Johner, A. and Baschnagel, J. and Wittmer, J. P., POLYMER SCIENCE SERIES C, 55, 181-211 (2013). (DOI: 10.1134/S1811238213070072) (abstract)

Atomistic Simulations of Cavitation in a Model Polyethylene Network, Morozinis, Athanasios K. and Tzoumanekas, Christos and Anogiannakis, Stefanos D. and Theodorou, Doros N., POLYMER SCIENCE SERIES C, 55, 212-218 (2013). (DOI: 10.1134/S1811238213050020) (abstract)

Atomic rearrangements in metallic glass: Their nucleation and self-organization, Liu, W. D. and Ruan, H. H. and Zhang, L. C., ACTA MATERIALIA, 61, 6050-6060 (2013). (DOI: 10.1016/j.actamat.2013.06.046) (abstract)

Material design and discovery with computational materials science, Sinnott, Susan B., JOURNAL OF VACUUM SCIENCE \& TECHNOLOGY A, 31, (2013). (DOI: 10.1116/1.4813689) (abstract)

Combined experimental and numerical approach for wear prediction in feed pipes, Varga, Markus and Goniva, Christoph and Adam, Karl and Badisch, Ewald, TRIBOLOGY INTERNATIONAL, 65, 200-206 (2013). (DOI: 10.1016/j.triboint.2013.02.014) (abstract)

Structure-stability relationships for graphene-wrapped fullerene-coated carbon nanotubes, Tang, Chun and Oppenheim, Tomas and Tung, Vincent C. and Martini, Ashlie, CARBON, 61, 458-466 (2013). (DOI: 10.1016/j.carbon.2013.04.103) (abstract)

Anatomy of nanomaterial deformation: Grain boundary sliding, plasticity and cavitation in nanocrystalline Ni, Wu, Z. X. and Zhang, Y. W. and Jhon, M. H. and Srolovitz, D. J., ACTA MATERIALIA, 61, 5807-5820 (2013). (DOI: 10.1016/j.actamat.2013.06.026) (abstract)

Study of nanoscratching of polymers by using molecular dynamics simulations, Yuan DanDan and Zhu PengZhe and Fang FengZhou and Qiu Chen, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 56, 1760-1769 (2013). (DOI: 10.1007/s11433-013-5286-z) (abstract)

Atomistic molecular point of view for liquid lead and lithium in Nuclear Fusion technology, Fraile, A. and Cuesta-Lopez, S. and Iglesias, R. and Caro, A. and Perlado, J. M., JOURNAL OF NUCLEAR MATERIALS, 440, 98-103 (2013). (DOI: 10.1016/j.jnucmat.2013.04.001) (abstract)

Physical properties of liquid hexane and derived polar by-products of hexane autoxidation: molecular dynamics calculations using the TraPPE-UA force field, Campana, Carlos and Miller, Ronald E., MOLECULAR SIMULATION, 39, 882-894 (2013). (DOI: 10.1080/08927022.2013.775439) (abstract)

Simulations of vapor-liquid phase equilibrium and interfacial tension in the CO2-H2O-NaCl system, Liu, Yang and Lafitte, Thomas and Panagiotopoulos, Athanassios Z. and Debenedetti, Pablo G., AICHE JOURNAL, 59, 3514-3522 (2013). (DOI: 10.1002/aic.14042) (abstract)

Influence of temperature and free edges on the mechanical properties of graphene, Dewapriya, M. A. N. and Phani, A. Srikantha and Rajapakse, R. K. N. D., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/6/065017) (abstract)

Molecular dynamics simulations of PMMA slabs: role of annealing conditions, Kim, Yae-ji and Lin, Keng-Hua and Strachan, Alejandro, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/6/065010) (abstract)

Effects of temperature and strain rate on the deformation of amorphous polyethylene: a comparison between molecular dynamics simulations and experimental results, Sahputra, I. H. and Echtermeyer, A. T., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/6/065016) (abstract)

Phase change and stress wave in picosecond laser-material interaction with shock wave formation, Li, Chong and Zhang, Jingchao and Wang, Xinwei, APPLIED PHYSICS A-MATERIALS SCIENCE \& PROCESSING, 112, 677-687 (2013). (DOI: 10.1007/s00339-013-7770-8) (abstract)

Assembling structures and dynamics properties of perfluorooctane sulfonate (PFOS) at water-titanium oxide interfaces, He, Guangzhi and Pan, Gang and Zhang, Meiyi, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 405, 189-194 (2013). (DOI: 10.1016/j.jcis.2013.05.003) (abstract)

On thermal conductivity of micro- and nanocellular polymer foams, Sundarram, Sriharsha S. and Li, Wei, POLYMER ENGINEERING AND SCIENCE, 53, 1901-1909 (2013). (DOI: 10.1002/pen.23452) (abstract)

Influence of Nanotwin Boundary on the Bauschinger's Effect in Cu: A Molecular Dynamics Simulation Study, Zhu, D. and Zhang, H. and Li, D. Y., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 4207-4217 (2013). (DOI: 10.1007/s11661-013-1752-5) (abstract)

A surface stacking fault energy approach to predicting defect nucleation in surface-dominated nanostructures, Jiang, Jin-Wu and Leach, Austin M. and Gall, Ken and Park, Harold S. and Rabczuk, Timon, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1915-1934 (2013). (DOI: 10.1016/j.jmps.2013.04.008) (abstract)

Molecular dynamics simulations with many-body potentials on multiple GPUs-The implementation, package and performance, Hou, Qing and Li, Min and Zhou, Yulu and Cui, Jiechao and Cui, Zhenguo and Wang, Jun, COMPUTER PHYSICS COMMUNICATIONS, 184, 2091-2101 (2013). (DOI: 10.1016/j.cpc.2013.03.026) (abstract)

Influence of double-tip scratch and single-tip scratch on nano-scratching process via molecular dynamics simulation, Zhang, Peng and Zhao, Hongwei and Shi, Chengli and Zhang, Lin and Huang, Hu and Ren, Luquan, APPLIED SURFACE SCIENCE, 280, 751-756 (2013). (DOI: 10.1016/j.apsusc.2013.05.056) (abstract)

A generalized reduced model of uniform and self-propagating reactions in reactive nanolaminates, Alawieh, Leen and Weihs, Timothy P. and Knio, Omar M., COMBUSTION AND FLAME, 160, 1857-1869 (2013). (DOI: 10.1016/j.combustflame.2013.03.016) (abstract)

A study of the size-dependent elastic properties of CdSe nanowires, Chen, Na and Xie, Yiqun and Liu, Feng and Ye, Xiang and Shi, WangZhou, COMPUTATIONAL MATERIALS SCIENCE, 77, 245-249 (2013). (DOI: 10.1016/j.commatsci.2013.04.052) (abstract)

Active slip systems in bcc iron during nanoindentation: A molecular dynamics study, Kumar, N. Naveen and Tewari, R. and Durgaprasad, P. V. and Dutta, B. K. and Dey, G. K., COMPUTATIONAL MATERIALS SCIENCE, 77, 260-263 (2013). (DOI: 10.1016/j.commatsci.2013.04.048) (abstract)

Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations, El-Sayed, Al-Moatasem and Watkins, Matthew B. and Shluger, Alexander L. and Afanas'ev, Valeri V., MICROELECTRONIC ENGINEERING, 109, 68-71 (2013). (DOI: 10.1016/j.mee.2013.03.027) (abstract)

A computational study of Si-H bonds as precursors for neutral E ` centres in amorphous silica and at the Si/SiO2 interface, Ling, Sanliang and El-Sayed, Al-Moatasem and Lopez-Gejo, Francisco and Watkins, Matthew B. and Afanas'ev, V. V. and Shluger, Alexander L., MICROELECTRONIC ENGINEERING, 109, 310-313 (2013). (DOI: 10.1016/j.mee.2013.03.028) (abstract)

Theoretical examination of picosecond phenol migration dynamics in phenylacetylene solution, Kocia, Lucas and Young, Steve M. and Kholod, Yana A. and Fayer, Michael D. and Gordon, Mark S. and Rappe, Andrew M., CHEMICAL PHYSICS, 422, 175-183 (2013). (DOI: 10.1016/j.chemphys.2013.04.015) (abstract)

Intrinsic Fluid Interfaces and Nonlocality, Fernandez, Eva M. and Chacon, Enrique and Tarazona, Pedro and Parry, Andrew O. and Rascon, Carlos, PHYSICAL REVIEW LETTERS, 111, (2013). (DOI: 10.1103/PhysRevLett.111.096104) (abstract)

Prediction of Structures and Atomization Energies of Small Silver Clusters, (Ag)(n), n < 100, Chen, Mingyang and Dyer, Jason E. and Li, Keijing and Dixon, David A., JOURNAL OF PHYSICAL CHEMISTRY A, 117, 8298-8313 (2013). (DOI: 10.1021/jp404493w) (abstract)

Improved Force Field for Molecular Modeling of Poly(3-hexylthiophene), Bhatta, Ram S. and Yimer, Yeneneh Y. and Perry, David S. and Tsige, Mesfin, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 10035-10045 (2013). (DOI: 10.1021/jp404629a) (abstract)

Thermomechanical properties and deformation of coarse-grained models of hard-soft block copolymers, Cui, Zhiwei and Brinson, L. Catherine, PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.022602) (abstract)

Molecular dynamics simulations on the melting, crystallization, and energetic reaction behaviors of Al/Cu core-shell nanoparticles, Cheng, Xin-Lu and Zhang, Jin-Ping and Zhang, Hong and Zhao, Feng, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4819164) (abstract)

Interactions of twin boundaries with intrinsic point defects and carbon in silicon, Kaeshammer, Peter and Sinno, Talid, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4819172) (abstract)

Phonon mediated loss in a graphene nanoribbon, Kunal, K. and Aluru, N. R., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4818612) (abstract)

Atomic-scale mechanism for pressure-induced amorphization of beta-eucryptite, Narayanan, Badri and Reimanis, Ivar E. and Ciobanu, Cristian V., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4819452) (abstract)

Side chain fluorination and anion effect on the structure of 1-butyl-3-methylimidazolium ionic liquids, Weber, Henry and Holloczki, Oldamur and Pensado, Alfonso S. and Kirchner, Barbara, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4818540) (abstract)

Assessment of mesoscopic particle-based methods in microfluidic geometries, Zhao, Tongyang and Wang, Xiaogong and Jiang, Lei and Larson, Ronald G., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4819124) (abstract)

Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum, Shin, Ilgyou and Carter, Emily A., PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.064106) (abstract)

Synergetic Material and Structure Optimization Yields Robust Spider Web Anchorages, Pugno, Nicola M. and Cranford, Steven W. and Buehler, Markus J., SMALL, 9, 2747-2756 (2013). (DOI: 10.1002/smll.201201343) (abstract)

Oscillatory athermal quasistatic deformation of a model glass, Fiocco, Davide and Foffi, Giuseppe and Sastry, Srikanth, PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.020301) (abstract)

Distribution of local relaxation events in an aging three-dimensional glass: Spatiotemporal correlation and dynamical heterogeneity, Smessaert, Anton and Rottler, Joerg, PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.022314) (abstract)

Effect of particle size and grafting density on the mechanical properties of polymer nanocomposites, Chao, Huikuan and Riggleman, Robert A., POLYMER, 54, 5222-5229 (2013). (DOI: 10.1016/j.polymer.2013.07.018) (abstract)

Diffusion of rigid rodlike polymer in isotropic solutions studied by dissipative particle dynamics simulation, Zhao, Tongyang and Wang, Xiaogong, POLYMER, 54, 5241-5249 (2013). (DOI: 10.1016/j.polymer.2013.07.040) (abstract)

Entropy-Driven Molecular Separations in 2D-Nanoporous Materials, with Application to High-Performance Paraffin/Olefin Membrane Separations, Solvik, Kylen and Weaver, Jessica A. and Brockway, Anna M. and Schrier, Joshua, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 17050-17057 (2013). (DOI: 10.1021/jp404903g) (abstract)

Light Absorption in Organic Thin Films: The Importance of Oriented Molecules, Guskova, Olga and Schuenemann, Christoph and Eichhorn, Klaus-Jochen and Walzer, Karsten and Levichkova, Marieta and Grundrnann, Steffen and Sommer, Jens-Uwe, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 17285-17293 (2013). (DOI: 10.1021/jp4048083) (abstract)

Molecular Dynamics Study of Cisplatin Release from Carbon Nanotubes Capped by Magnetic Nanoparticles, Panczyk, Tomasz and Jagusiak, Anna and Pastorin, Giorgia and Ang, Wee Han and Narkiewicz-Michalek, Jolanta, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 17327-17336 (2013). (DOI: 10.1021/jp405593u) (abstract)

A new class of nanoengines based on thermoresponsive polymers: Conceptual design and behavior study, Alaghemandi, Mohammad and Spohr, Eckhard, CHEMICAL PHYSICS LETTERS, 581, 80-84 (2013). (DOI: 10.1016/j.cplett.2013.07.017) (abstract)

Reactive molecular dynamic simulations of early stage of wet oxidation of Si (001) surface, Pamungkas, Mauludi Ariesto and Kim, Byung-Hyun and Lee, Kwang-Ryeol, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4818941) (abstract)

A molecular dynamics investigation on mechanical properties of hydrogenated graphynes, Zhang, Ying-Yan and Pei, Qing-Xiang and Wang, Chien-Ming and Cheng, Yuan and Zhang, Yong-Wei, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4818623) (abstract)

Microstructure effects on shock response of Cu nanofoams, Zhao, F. P. and Wu, H. A. and Luo, S. N., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4818487) (abstract)

A quasi-continuum hydrodynamic model for slit shaped nanochannel flow, Bhadauria, Ravi and Aluru, N. R., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4818165) (abstract)

Large scale molecular dynamics simulations of homogeneous nucleation, Diemand, Juerg and Angelil, Raymond and Tanaka, Kyoko K. and Tanaka, Hidekazu, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4818639) (abstract)

Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), Kroonblawd, Matthew P. and Sewell, Thomas D., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4816667) (abstract)

A comparative study by the grand canonical Monte Carlo and molecular dynamics simulations on the squeezing behavior of nanometers confined liquid films, Leng, Yongsheng and Xiang, Yuan and Lei, Yajie and Rao, Qi, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4818536) (abstract)

Molecular dynamics study of neck growth in laser sintering of hollow silver nanoparticles with different heating rates, Jiang, Shan and Zhang, Yuwen and Gan, Yong and Chen, Zhen and Peng, Hao, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, (2013). (DOI: 10.1088/0022-3727/46/33/335302) (abstract)

On the notch sensitivity of CuZr metallic glasses, Sha, Zhen-Dong and Pei, Qing-Xiang and Sorkin, Viacheslav and Branicio, Paulo S. and Zhang, Yong-Wei and Gao, Huajian, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4819099) (abstract)

Effect of tip shape on atomic-friction at graphite step edges, Ye, Zhijiang and Otero-de-la-Roza, Alberto and Johnson, Erin R. and Martini, Ashlie, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4818258) (abstract)

Screened environment-dependent reactive empirical bond-order potential for atomistic simulations of carbon materials, Perriot, Romain and Gu, Xiang and Lin, You and Zhakhovsky, Vasily V. and Oleynik, Ivan I., PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.064101) (abstract)

Correlation between structural relaxation and connectivity of icosahedral clusters in CuZr metallic glass-forming liquids, Wu, Z. W. and Li, M. Z. and Wang, W. H. and Liu, K. X., PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.054202) (abstract)

A molecular dynamics study of tensile strength between a highly-crosslinked epoxy molding compound and a copper substrate, Yang, Shaorui and Gao, Feng and Qu, Jianmin, POLYMER, 54, 5064-5074 (2013). (DOI: 10.1016/j.polymer.2013.07.019) (abstract)

Effective electrostatic interactions in mixtures of charged colloids, Chung, Jun Kyung and Denton, Alan R., PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.022306) (abstract)

Grain size effect on the hardness of nanocrystal measured by the nanosize indenter, Liu, Xiaoming and Yuan, Fuping and Wei, Yueguang, APPLIED SURFACE SCIENCE, 279, 159-166 (2013). (DOI: 10.1016/j.apsusc.2013.04.062) (abstract)

GPU-accelerated Classical Trajectory Calculation Direct Simulation Monte Carlo applied to shock waves, Norman, Paul and Valentini, Paolo and Schwartzentruber, Thomas, JOURNAL OF COMPUTATIONAL PHYSICS, 247, 153-167 (2013). (DOI: 10.1016/j.jcp.2013.03.060) (abstract)

Improvement in thermal conductivity of paraffin by adding high aspect-ratio carbon-based nano-fillers, Babaei, Hasan and Keblinski, Pawel and Khodadadi, J. M., PHYSICS LETTERS A, 377, 1358-1361 (2013). (DOI: 10.1016/j.physleta.2013.03.040) (abstract)

Quasi-analytical solution for the stable system of the multi-layer folded graphene wrinkles, Zhang, Yancheng and Wei, Ning and Zhao, Junhua and Gong, Yadong and Rabczuk, Timon, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4817768) (abstract)

An exact method to obtain effective electrostatic interactions from computer simulations: The case of effective charge amplification, Gonzalez-Mozuelos, P. and Guerrero-Garcia, G. I. and de la Cruz, M. Olvera, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4817776) (abstract)

Nanoporous Structure of Semirigid Alternating Copolymers via Nitrogen Sorption and Molecular Simulation, Zhou, Xu and Li, Yi and Hart, Kyle E. and Abbott, Lauren J. and Lin, Zhixing and Svec, Frantisek and Colina, Coray M. and Turner, S. Richard, MACROMOLECULES, 46, 5968-5973 (2013). (DOI: 10.1021/ma4006582) (abstract)

Tunable Nanopatterns via the Constrained Dewetting of Polymer Brushes, Lee, Thomas and Hendy, Shaun C. and Neto, Chiara, MACROMOLECULES, 46, 6326-6335 (2013). (DOI: 10.1021/ma400593z) (abstract)

Anisotropic propagation and upper frequency limitation of terahertz waves in graphene, Liu, XiaoYi and Wang, FengChao and Wu, HengAn, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4818683) (abstract)

Large-scale molecular dynamics simulations of wear in diamond-like carbon at the nanoscale, Sha, Zhen-Dong and Sorkin, Viacheslav and Branicio, Paulo S. and Pei, Qing-Xiang and Zhang, Yong-Wei and Srolovitz, David J., APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4818713) (abstract)

Polarization as a field variable from molecular dynamics simulations, Mandadapu, Kranthi K. and Templeton, Jeremy A. and Lee, Jonathan W., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4817004) (abstract)

Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water, Song, Bin and Molinero, Valeria, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4816005) (abstract)

Defecting controllability of bombarding graphene with different energetic atoms via reactive force field model, Liu, Xiao Yi and Wang, Feng Chao and Park, Harold S. and Wu, Heng An, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4817790) (abstract)

Length-dependent lattice thermal conductivity of graphene and its macroscopic limit, Park, Minkyu and Lee, Sun-Chul and Kim, Yong-Sung, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4817175) (abstract)

Dynamic and Structural Properties of Room-Temperature Ionic Liquids near Silica and Carbon Surfaces, Li, Song and Han, Kee Sung and Feng, Guang and Hagaman, Edward W. and Vlcek, Lukas and Cummings, Peter T., LANGMUIR, 29, 9744-9749 (2013). (DOI: 10.1021/la401172z) (abstract)

Evaporation of Nanodroplets on Heated Substrates: A Molecular Dynamics Simulation Study, Zhang, Jianguo and Leroy, Frederic and Mueller-Plathe, Florian, LANGMUIR, 29, 9770-9782 (2013). (DOI: 10.1021/la401655h) (abstract)

Protein-Mediated Transformation of Lipid Vesicles into Tubular Networks, Simunovic, Mijo and Mim, Carsten and Marlovits, Thomas C. and Resch, Guenter and Unger, Vinzenz M. and Voth, Gregory A., BIOPHYSICAL JOURNAL, 105, 711-719 (2013). (DOI: 10.1016/j.bpj.2013.06.039) (abstract)

Significant thickness dependence of the thermal resistance between few-layer graphenes, Ni, Yuxiang and Chalopin, Yann and Volz, Sebastian, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4818341) (abstract)

Fast Ion Transport and Phase Separation in a Mechanically Driven Flow of Electrolytes through Tortuous Sub-Nanometer Nanochannels, Liu, Ling and Chen, Xi, CHEMPHYSCHEM, 14, 2413-2418 (2013). (DOI: 10.1002/cphc.201300201) (abstract)

Atomistic simulations on the mechanical properties of silicene nanoribbons under uniaxial tension, Jing, Yuhang and Sun, Yi and Niu, Hongwei and Shen, Jun, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 1505-1509 (2013). (DOI: 10.1002/pssb.201349023) (abstract)

Influence of microstructural defects on the thermal conductivity of GaN: A molecular dynamics study, Spiteri, David and Pomeroy, James W. and Kuball, Martin, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 1541-1545 (2013). (DOI: 10.1002/pssb.201349052) (abstract)

Effect of Stone-Thrower-Wales defect on structural stability of graphene at zero and finite temperatures, Baimova, J. A. and Bo, Liu and Dmitriev, S. V. and Zhou, K. and Nazarov, A. A., EPL, 103, (2013). (DOI: 10.1209/0295-5075/103/46001) (abstract)

Atomic-scale dynamic process of deformation-induced stacking fault tetrahedra in gold nanocrystals, Wang, Jiang Wei and Narayanan, Sankar and Huang, Jian Yu and Zhang, Ze and Zhu, Ting and Mao, Scott X., NATURE COMMUNICATIONS, 4, (2013). (DOI: 10.1038/ncomms3340) (abstract)

Inhomogeneous Transport in Model Hydrated Polymer Electrolyte Supported Ultrathin Films, Borges, Daiane Damasceno and Franco, Alejandro A. and Malek, Kourosh and Gebel, Gerard and Mossa, Stefano, ACS NANO, 7, 6767-6773 (2013). (DOI: 10.1021/nn401624p) (abstract)

Simulation of the behavior of a Sigma 5 grain boundary under combined thermal and external shear loading, Dmitriev, A. I. and Nikonov, A. Yu, TECHNICAL PHYSICS LETTERS, 39, 709-712 (2013). (DOI: 10.1134/S1063785013080038) (abstract)

Control of surface wettability via strain engineering, Xiong, Wei and Liu, Jefferson Zhe and Zhang, Zhi-Liang and Zheng, Quan-Shui, ACTA MECHANICA SINICA, 29, 543-549 (2013). (DOI: 10.1007/s10409-013-0063-9) (abstract)

On the shear strength of tungsten nano-structures with embedded helium, Smirnov, R. D. and Krasheninnikov, S. I., NUCLEAR FUSION, 53, (2013). (DOI: 10.1088/0029-5515/53/8/082002) (abstract)

Internal Correlations and Stability of Polydots, Soft Conjugated Polymeric Nanoparticles, Maskey, Sabina and Osti, Naresh C. and Perahia, Dvora and Grest, Gary S., ACS MACRO LETTERS, 2, 700-704 (2013). (DOI: 10.1021/mz400225d) (abstract)

Electrostatic-Consistent Coarse-Grained Potentials for Molecular Simulations of Proteins, Spiga, Enrico and Alemani, Davide and Degiacomi, Matteo T. and Cascella, Michele and Dal Peraro, Matteo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 3515-3526 (2013). (DOI: 10.1021/ct400137q) (abstract)

Spontaneous athermal cross-slip nucleation at screw dislocation intersections in FCC metals and L1(2) intermetallics investigated via atomistic simulations, Rao, S. I. and Dimiduk, D. M. and El-Awady, J. A. and Parthasarathy, T. A. and Uchic, M. D. and Woodward, C., PHILOSOPHICAL MAGAZINE, 93, 3012-3028 (2013). (DOI: 10.1080/14786435.2013.799788) (abstract)

Combined molecular dynamics-finite element multiscale modeling of thermal conduction in graphene epoxy nanocomposites, Mortazavi, Bohayra and Benzerara, Olivier and Meyer, Hendrik and Bardon, Julien and Ahzi, Said, CARBON, 60, 356-365 (2013). (DOI: 10.1016/j.carbon.2013.04.048) (abstract)

Simulating the dynamics of complex plasmas, Schwabe, M. and Graves, D. B., PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.023101) (abstract)

Measurement of indium concentration profiles and segregation efficiencies from high-angle annular dark field-scanning transmission electron microscopy images, Mehrtens, Thorsten and Mueller, Knut and Schowalter, Marco and Hu, Dongzhi and Schaadt, Daniel M. and Rosenauer, Andreas, ULTRAMICROSCOPY, 131, 1-9 (2013). (DOI: 10.1016/j.ultramic.2013.03.018) (abstract)

Molecular dynamics simulations of compressive yielding in cross-linked epoxies in the context of Argon theory, Sundararaghavan, V. and Kumar, A., INTERNATIONAL JOURNAL OF PLASTICITY, 47, 111-125 (2013). (DOI: 10.1016/j.ijplas.2013.01.004) (abstract)

Large-scale molecular dynamics simulations of collision cascades caused by primary knock-on atoms in Fe, Warrier, M. and Valsakumar, M. C., RADIATION EFFECTS AND DEFECTS IN SOLIDS-INCORPORATING PLASMA SCIENCE AND PLASMA TECHNOLOGY, 168, 615-619 (2013). (DOI: 10.1080/10420150.2013.792814) (abstract)

Effects of pre-introduced shear origin zones on mechanical property of ZrCu metallic glass, Feng, S. D. and Qi, L. and Li, G. and Zhao, W. and Liu, R. P., JOURNAL OF NON-CRYSTALLINE SOLIDS, 373, 1-4 (2013). (DOI: 10.1016/j.jnoncrysol.2013.03.041) (abstract)

Wetting characterisation of silicon (1,0,0) surface, Barisik, Murat and Beskok, Ali, MOLECULAR SIMULATION, 39, 700-709 (2013). (DOI: 10.1080/08927022.2012.758854) (abstract)

Molecular dynamics simulation of erosion and surface evolution of tungsten due to bombardment with deuterium and carbon in Tokamak fusion environments, Yang, Xue and Hassanein, Ahmed, NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 308, 80-87 (2013). (DOI: 10.1016/j.nimb.2013.05.012) (abstract)

a-Type edge dislocation mobility in wurtzite GaN using molecular dynamics, Weingarten, N. Scott and Chung, Peter W., SCRIPTA MATERIALIA, 69, 311-314 (2013). (DOI: 10.1016/j.scriptamat.2013.05.005) (abstract)

Steered Molecular Dynamics Simulations on the Peeling and Shearing of Carbon Nanotubes on a Silicon Substrate, Jiang, Wu-Gui and Peng, De-Feng and Feng, Xi-Qiao, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 13, 5374-5381 (2013). (DOI: 10.1166/jnn.2013.7466) (abstract)

Molecular dynamics based study and characterization of deformation mechanisms near a crack in a crystalline material, Zhang, Jiaxi and Ghosh, Somnath, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1670-1690 (2013). (DOI: 10.1016/j.jmps.2013.04.004) (abstract)

The impact of sand slugs against beams and plates: Coupled discrete particle/finite element simulations, Liu, T. and Fleck, N. A. and Wadley, H. N. G. and Deshpande, V. S., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1798-1821 (2013). (DOI: 10.1016/j.jmps.2013.03.008) (abstract)

Five-fold twin and surface groove-induced abnormal size- and temperature-dependent yielding in Ag nanowires, Sun, Mingfei and Cao, Ronggen and Xiao, Fei and Deng, Chuang, SCRIPTA MATERIALIA, 69, 227-230 (2013). (DOI: 10.1016/j.scriptamat.2013.04.002) (abstract)

A hybrid atomistic-continuum model for fluid flow using LAMMPS and OpenFOAM, Cosden, Ian A. and Lukes, Jennifer R., COMPUTER PHYSICS COMMUNICATIONS, 184, 1958-1965 (2013). (DOI: 10.1016/j.cpc.2013.03.009) (abstract)

Hydrodynamic forces implemented into LAMMPS through a lattice-Boltzmann fluid, Mackay, F. E. and Ollila, S. T. T. and Denniston, C., COMPUTER PHYSICS COMMUNICATIONS, 184, 2021-2031 (2013). (DOI: 10.1016/j.cpc.2013.03.024) (abstract)

Heat transfer mechanism across few-layer graphene by molecular dynamics, Shen, Meng and Schelling, Patrick K. and Keblinski, Pawel, PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.045444) (abstract)

Discrete breathers in hydrogenated graphene, Liu, Bo and Baimova, Julia A. and Dmitriev, Sergey V. and Wang, Xu and Zhu, Hongwei and Zhou, Kun, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, (2013). (DOI: 10.1088/0022-3727/46/30/305302) (abstract)

Dynamic Defrosting on Nanostructured Superhydrophobic Surfaces, Boreyko, Jonathan B. and Srijanto, Bernadeta R. and Trung Dac Nguyen and Vega, Carlos and Fuentes-Cabrera, Miguel and Collier, C. Patrick, LANGMUIR, 29, 9516-9524 (2013). (DOI: 10.1021/la401282c) (abstract)

Between Scylla and Charybdis: Hydrophobic Graphene-Guided Water Diffusion on Hydrophilic Substrates, Kim, Jin-Soo and Choi, Jin Sik and Lee, Mi Jung and Park, Bae Ho and Bukhvalov, Danil and Son, Young-Woo and Yoon, Duhee and Cheong, Hyeonsik and Yun, Jun-Nyeong and Jung, Yousung and Park, Jeong Young and Salmeron, Miquel, SCIENTIFIC REPORTS, 3, (2013). (DOI: 10.1038/srep02309) (abstract)

Bulge test at nano-scale: The surface effects, Lu, Tongqing and Chen, Chao and Zhao, Kejie and Zhang, Weixu and Wang, T. J., APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4817298) (abstract)

Model-free test of local-density mean-field behavior in electric double layers, Giera, Brian and Henson, Neil and Kober, Edward M. and Squires, Todd M. and Shell, M. Scott, PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.011301) (abstract)

Numerical integration of the extended variable generalized Langevin equation with a positive Prony representable memory kernel, Baczewski, Andrew D. and Bond, Stephen D., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4815917) (abstract)

Dendritic brushes under theta and poor solvent conditions, Gergidis, Leonidas N. and Kalogirou, Andreas and Charalambopoulos, Antonios and Vlahos, Costas, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4816709) (abstract)

Molecular dynamics study of the pressure-dependent terahertz infrared absorption spectrum of alpha- and gamma-RDX, Pereverzev, Andrey and Sewell, Thomas D. and Thompson, Donald L., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4813795) (abstract)

Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite, Petucci, Justin and LeBlond, Carl and Karimi, Majid and Vidali, Gianfranco, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4813919) (abstract)

Anisotropy of Water Dynamics in Clays: Insights from Molecular Simulations for Experimental QENS Analysis, Marry, V. and Dubois, E. and Maikova, N. and Breu, J. and Haussler, W., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 15106-15115 (2013). (DOI: 10.1021/jp403501h) (abstract)

Graphitic Carbon-Water Nonbonded Interaction Parameters, Wu, Yanbin and Aluru, N. R., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 8802-8813 (2013). (DOI: 10.1021/jp402051t) (abstract)

Thermodynamic and mechanical properties of copper precipitates in alpha-iron from atomistic simulations, Erhart, Paul and Marian, Jaime and Sadigh, Babak, PHYSICAL REVIEW B, 88, (2013). (DOI: 10.1103/PhysRevB.88.024116) (abstract)

Graphene microsheets enter cells through spontaneous membrane penetration at edge asperities and corner sites, Li, Yinfeng and Yuan, Hongyan and von dem Bussche, Annette and Creighton, Megan and Hurt, Robert H. and Kane, Agnes B. and Gao, Huajian, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 12295-12300 (2013). (DOI: 10.1073/pnas.1222276110) (abstract)

Formation of quasi-icosahedral structures with multi-conjoint fivefold deformation twins in fivefold twinned metallic nanowires, Jiang, Shan and Shen, Yonggang and Zheng, Yonggang and Chen, Zhen, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4816666) (abstract)

Effect of crosslink formation on heat conduction in amorphous polymers, Kikugawa, Gota and Desai, Tapan G. and Keblinski, Pawel and Ohara, Taku, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4813505) (abstract)

Tuning the thermal conductivity of silicene with tensile strain and isotopic doping: A molecular dynamics study, Pei, Qing-Xiang and Zhang, Yong-Wei and Sha, Zhen-Dong and Shenoy, Vivek B., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4815960) (abstract)

Dislocation nucleation on a near surface void leading to surface protrusion growth under an external electric field, Pohjonen, A. S. and Parviainen, S. and Muranaka, T. and Djurabekova, F., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4815938) (abstract)

Strain localization in a nanocrystalline metal: Atomic mechanisms and the effect of testing conditions, Rupert, Timothy J., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4815965) (abstract)

The influence of the projectile's velocity and diameter on the amorphization of silicon by electrosprayed nanodroplets, Saiz, Fernan and Borrajo-Pelaez, Rafael and Gamero-Castano, Manuel, JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4813416) (abstract)

Free energy calculations for molecular solids using GROMACS, Aragones, J. L. and Noya, E. G. and Valeriani, C. and Vega, C., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4812362) (abstract)

A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation, Kawamoto, Shuhei and Nakamura, Takenobu and Nielsen, Steven O. and Shinoda, Wataru, JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4811677) (abstract)

Wetting behavior of water droplet on solid surfaces in solvent environment: A molecular simulation study, Yan, Mengqiu and Yang, Xiaoning and Lu, Yujie, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 429, 142-148 (2013). (DOI: 10.1016/j.colsurfa.2013.03.067) (abstract)

Hydrodynamic effects on flow-induced polymer translocation through a microfluidic channel, Li, Xuejin and Pivkin, Igor V. and Liang, Haojun, POLYMER, 54, 4309-4317 (2013). (DOI: 10.1016/j.polymer.2013.06.022) (abstract)

Properties of liquid iron along the melting line up to Earth-core pressures, Fomin, Yu D. and Ryzhov, V. N. and Brazhkin, V. V., JOURNAL OF PHYSICS-CONDENSED MATTER, 25, (2013). (DOI: 10.1088/0953-8984/25/28/285104) (abstract)

Molecular Dynamics Simulations on Gate Opening in ZIF-8: Identification of Factors for Ethane and Propane Separation, Zheng, Bin and Pan, Yichang and Lai, Zhiping and Huang, Kuo-Wei, LANGMUIR, 29, 8865-8872 (2013). (DOI: 10.1021/la401015m) (abstract)

Predicting the Anchoring of Liquid Crystals at a Solid Surface: 5-Cyanobiphenyl on Cristobalite and Glassy Silica Surfaces of Increasing Roughness, Roscioni, Otello Maria and Muccioli, Luca and Della Valle, Raffaele Guido and Pizzirusso, Antonio and Ricci, Matteo and Zannoni, Claudio, LANGMUIR, 29, 8950-8958 (2013). (DOI: 10.1021/la400857s) (abstract)

Fractional Hoppinglike Motion in Columnar Mesophases of Semiflexible Rodlike Particles, Naderi, Saber and Pouget, Emilie and Ballesta, Pierre and van der Schoot, Paul and Lettinga, M. Paul and Grelet, Eric, PHYSICAL REVIEW LETTERS, 111, (2013). (DOI: 10.1103/PhysRevLett.111.037801) (abstract)

Deformation mechanisms of irradiated metallic nanofoams, Zepeda-Ruiz, L. A. and Martinez, E. and Caro, M. and Fu, E. G. and Caro, A., APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4813863) (abstract)

Molecular dynamics simulation of damage cascade creation in SiC composites containing SiC/graphite interface, Wallace, Joseph and Chen, Di and Wang, Jing and Shao, Lin, NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 307, 81-85 (2013). (DOI: 10.1016/j.nimb.2013.02.036) (abstract)

Molecular dynamics simulation of Coulomb explosion and structural changes in silicon, Li, Zhongyu and Chen, Di and Wang, Jing and Shao, Lin, NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 307, 86-88 (2013). (DOI: 10.1016/j.nimb.2013.02.049) (abstract)

Influence of ion irradiation induced defects on mechanical properties of copper nanowires, Li, Weina and Sun, Lixin and Xue, Jianming and Wang, Jianxiang and Duan, Huiling, NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 307, 158-164 (2013). (DOI: 10.1016/j.nimb.2013.01.013) (abstract)

Predicting alloy vibrational mode properties using lattice dynamics calculations, molecular dynamics simulations, and the virtual crystal approximation, Larkin, Jason M. and McGaughey, Alan J. H., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4812737) (abstract)

Modeling mechanophore activation within a crosslinked glassy matrix, Silberstein, Meredith N. and Min, Kyoungmin and Cremar, Lee D. and Degen, Cassandra M. and Martinez, Todd J. and Aluru, Narayana R. and White, Scott R. and Sottos, Nancy R., JOURNAL OF APPLIED PHYSICS, 114, (2013). (DOI: 10.1063/1.4812581) (abstract)

Fluctuating hydrodynamics simulations of coarse-grained lipid membranes under steady-state conditions and in shear flow, Brandt, Erik G., PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.012714) (abstract)

Intrinsic loss due to unstable modes in graphene, Kunal, K. and Aluru, N. R., NANOTECHNOLOGY, 24, (2013). (DOI: 10.1088/0957-4484/24/27/275701) (abstract)

Molecular Simulations on the Structure and Dynamics of Water-Methane Fluids between Na-Montmorillonite Clay Surfaces at Elevated Temperature and Pressure, Rao, Qi and Xiang, Yuan and Leng, Yongsheng, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 14061-14069 (2013). (DOI: 10.1021/jp403349p) (abstract)

Evolution of Pt Nanoparticles Supported on Fishbone-Type Carbon Nanofibers with Cone-Helix Structures: A Molecular Dynamics Study, Cheng, Hong-Ye and Zhu, Yi-An and Astrand, Per-Olof and Chen, De and Li, Ping and Zhou, Xing-Gui, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 14261-14271 (2013). (DOI: 10.1021/jp401319n) (abstract)

Lattice Boltzmann simulations of anisotropic particles at liquid interfaces, Gunther, F. and Janoschek, F. and Frijters, S. and Harting, J., COMPUTERS \& FLUIDS, 80, 184-189 (2013). (DOI: 10.1016/j.compfluid.2012.03.020) (abstract)

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in alpha-Fe, Erhart, Paul and Sadigh, Babak, PHYSICAL REVIEW LETTERS, 111, (2013). (DOI: 10.1103/PhysRevLett.111.025701) (abstract)

Mg Doping Affects Dislocation Core Structures in GaN, Rhode, S. K. and Horton, M. K. and Kappers, M. J. and Zhang, S. and Humphreys, C. J. and Dusane, R. O. and Sahonta, S. -L. and Moram, M. A., PHYSICAL REVIEW LETTERS, 111, (2013). (DOI: 10.1103/PhysRevLett.111.025502) (abstract)

Toward Effective CO2/CH4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations, Hart, Kyle E. and Abbott, Lauren J. and McKeown, Neil B. and Colina, Coray M., MACROMOLECULES, 46, 5371-5380 (2013). (DOI: 10.1021/ma400334b) (abstract)

Influence of Cation Type on Ionic Aggregates in Precise Ionomers, Bolintineanu, Dan S. and Stevens, Mark J. and Frischknecht, Amalie L., MACROMOLECULES, 46, 5381-5392 (2013). (DOI: 10.1021/ma400848m) (abstract)

Competitive I-2 Sorption by Cu-BTC from Humid Gas Streams, Sava, Dorina F. and Chapman, Karena W. and Rodriguez, Mark A. and Greathouse, Jeffery A. and Crozier, Paul S. and Zhao, Haiyan and Chupas, Peter J. and Nenoff, Tina M., CHEMISTRY OF MATERIALS, 25, 2591-2596 (2013). (DOI: 10.1021/cm401762g) (abstract)

Thermal fluctuations of hydrodynamic flows in nanochannels, Detcheverry, Francois and Bocquet, Lyderic, PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.012106) (abstract)

Water polarization induced by thermal gradients: The extended simple point charge model (SPC/E), Armstrong, J. A. and Bresme, F., JOURNAL OF CHEMICAL PHYSICS, 139, (2013). (DOI: 10.1063/1.4811291) (abstract)

Template-assisted nanostructure fabrication by glancing angle deposition: a molecular dynamics study, Zhang, Junjie and Cao, Yongzhi and Gao, Qiang and Wu, Chao and Yu, Fuli and Liang, Yingchun, NANOSCALE RESEARCH LETTERS, 8, (2013). (DOI: 10.1186/1556-276X-8-312) (abstract)

Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH4 Diffusion in Eight Member Ring Zeolites, Awati, Rohan V. and Ravikovitch, Peter I. and Sholl, David S., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 13462-13473 (2013). (DOI: 10.1021/jp402959t) (abstract)

Partition and Structure of Aqueous NaCl and CaCl2 Electrolytes in Carbon-Slit Electrodes, Kalluri, R. K. and Ho, T. A. and Biener, J. and Biener, M. M. and Striolo, A., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 13609-13619 (2013). (DOI: 10.1021/jp4002127) (abstract)

Simple model for chain packing and crystallization of soft colloidal polymers, Hoy, Robert S. and Karayiannis, Nikos Ch., PHYSICAL REVIEW E, 88, (2013). (DOI: 10.1103/PhysRevE.88.012601) (abstract)

Pivot Algorithm and Push-off Method for Efficient System Generation of All-Atom Polymer Melts: Application to Hydroxyl-Terminated Polybutadiene, Froehlich, Markus G. and Sewell, Thomas D., MACROMOLECULAR THEORY AND SIMULATIONS, 22, 344-353 (2013). (DOI: 10.1002/mats.201300103) (abstract)

Sample Size Dependence of Crack-tip Microstructure and Stress Evolutions in Single Crystal Nickel, Wu, Wen-Ping and Yao, Zong-Zhuan, CMES-COMPUTER MODELING IN ENGINEERING \& SCIENCES, 93, 235-252 (2013). (DOI: ) (abstract)

Failure of Graphdiyne: Structurally Directed Delocalized Crack Propagation, Brommer, Dieter B. and Buehler, Markus J., JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, (2013). (DOI: 10.1115/1.4024176) (abstract)

Surface Energy-Controlled Self-Collapse of Carbon Nanotube Bundles With Large and Reversible Volumetric Deformation, Cheng, Yuan and Pugno, Nicola Maria and Shi, Xinghua and Chen, Bin and Gao, Huajian, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, (2013). (DOI: 10.1115/1.4024174) (abstract)

Evolution of Pt Clusters on Graphene Induced by Electron Irradiation, Dong, Cezhou and Zhu, Wenpeng and Zhao, Siyuan and Wang, Peng and Wang, Hongtao and Yang, Wei, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, (2013). (DOI: 10.1115/1.4024168) (abstract)

Molecular Mass Transportation Via Carbon Nanoscrolls, Huang, Yinjun and Li, Teng, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, (2013). (DOI: 10.1115/1.4024167) (abstract)

On the Fracture of Supported Graphene Under Pressure, Song, Zhigong and Xu, Zhiping and Huang, Xianliang and Kim, Ji-Yeun and Zheng, Quanshui, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, (2013). (DOI: 10.1115/1.4024198) (abstract)

Numerical Analysis of Circular Graphene Bubbles, Wang, Peng and Gao, Wei and Cao, Zhiyi and Liechti, Kenneth M. and Huang, Rui, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 80, (2013). (DOI: 10.1115/1.4024169) (abstract)

Strengthening effect of single-atomic-layer graphene in metal-graphene nanolayered composites, Kim, Youbin and Lee, Jinsup and Yeom, Min Sun and Shin, Jae Won and Kim, Hyungjun and Cui, Yi and Kysar, Jeffrey W. and Hone, James and Jung, Yousung and Jeon, Seokwoo and Han, Seung Min, NATURE COMMUNICATIONS, 4, (2013). (DOI: 10.1038/ncomms3114) (abstract)

On the Conditions of Strain Localization and Microstructure Fragmentation under High-Rate Loading, Bondar, M. P. and Psakhie, S. G. and Dmitriev, A. I. and Nikonov, A. Yu, PHYSICAL MESOMECHANICS, 16, 191-199 (2013). (DOI: 10.1134/S1029959913030028) (abstract)

An SPMD-Like Algorithm for Parallelizing Molecular Dynamics Using OpenMP, Bai, Mingze and Sun, Shixin and Tang, Hong and Dou, Yusheng and Lo, Glenn V., COMPUTING IN SCIENCE \& ENGINEERING, 15, 48-56 (2013). (DOI: ) (abstract)

Atomic Structure and Magnetic Properties of HfCo7 Alloy, Manh Cuong Nguyen and Ke, Liqin and Zhao, Xin and Antropov, Vladimir and Wang, Cai-Zhuang and Ho, Kai-Ming, IEEE TRANSACTIONS ON MAGNETICS, 49, 3281-3283 (2013). (DOI: 10.1109/TMAG.2013.2240272) (abstract)

Bending of Layer-by-Layer Films Driven by an External Magnetic Field, Miyazaki, Celina M. and Riul, Jr., Antonio and Dos Santos, Jr., David S. and Ferreira, Mariselma and Constantino, Carlos J. L. and Pereira-da-Silva, Marcelo A. and Paupitz, Ricardo and Galvao, Douglas S. and Oliveira, Jr., Osvaldo N., INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 14, 12953-12969 (2013). (DOI: 10.3390/ijms140712953) (abstract)

A modified kinetic theory for frictional granular flows in dense and dilute regimes, Chialvo, Sebastian and Sundaresan, Sankaran, PHYSICS OF FLUIDS, 25, (2013). (DOI: 10.1063/1.4812804) (abstract)

Comparison of Molecular and Primitive Solvent Models for Electrical Double Layers in Nanochannels, Lee, Jonathan W. and Templeton, Jeremy A. and Mandadapu, Kranthi K. and Zimmerman, Jonathan A., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 3051-3061 (2013). (DOI: 10.1021/ct4002043) (abstract)

Tungsten surface evolution by helium bubble nucleation, growth and rupture, Sefta, Faiza and Hammond, Karl D. and Juslin, Niklas and Wirth, Brian D., NUCLEAR FUSION, 53, (2013). (DOI: 10.1088/0029-5515/53/7/073015) (abstract)

Mechanical properties of irradiated single-layer graphene, Carpenter, Corinne and Maroudas, Dimitrios and Ramasubramaniam, Ashwin, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4813010) (abstract)

Comparison of isotope effects on thermal conductivity of graphene nanoribbons and carbon nanotubes, Li, Xiuqiang and Chen, Jie and Yu, Chenxi and Zhang, Gang, APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4813111) (abstract)

Tunable mechanical properties of diamond superlattices generated by interlayer bonding in twisted bilayer graphene, Machado, Alyne S. and Maroudas, Dimitrios and Muniz, Andre R., APPLIED PHYSICS LETTERS, 103, (2013). (DOI: 10.1063/1.4813271) (abstract)

Molecular dynamics simulations of an electrified water/Pt(111) interface using point charge dissociative water, Yeh, Kuan-Yu and Janik, Michael J. and Maranas, Janna K., ELECTROCHIMICA ACTA, 101, 308-325 (2013). (DOI: 10.1016/j.electacta.2013.03.107) (abstract)

Molecular Dynamics Simulation on Mechanics of Mg2Si Nanofilm, Yu, Rui and Yang, Shuyong and Zhai, Pengcheng and Liu, Lisheng, JOURNAL OF ELECTRONIC MATERIALS, 42, 1458-1462 (2013). (DOI: 10.1007/s11664-012-2289-x) (abstract)

Effects of Disordered Atoms and Nanopores on Mechanical Properties of beta-Zn4Sb3: a Molecular Dynamics Study, Li, Guodong and Li, Yao and Zhang, Qingjie and Liu, Lisheng and Zhai, Pengcheng, JOURNAL OF ELECTRONIC MATERIALS, 42, 1514-1521 (2013). (DOI: 10.1007/s11664-012-2305-1) (abstract)

Dislocations with edge components in nanocrystalline bcc Mo, Cheng, G. M. and Xu, W. Z. and Jian, W. W. and Yuan, H. and Tsai, M. H. and Zhu, Y. T. and Zhang, Y. F. and Millett, P. C., JOURNAL OF MATERIALS RESEARCH, 28, 1820-1826 (2013). (DOI: 10.1557/jmr.2012.403) (abstract)

Carbon monoxide-induced reduction and healing of graphene oxide, Narayanan, Badri and Weeks, Stephen L. and Jariwala, Bhavin N. and Macco, Bart and Weber, Jan-Willem and Rathi, Somilkumar J. and van de Sanden, Mauritius C. M. and Sutter, Peter and Agarwal, Sumit and Ciobanu, Cristian V., JOURNAL OF VACUUM SCIENCE \& TECHNOLOGY A, 31, (2013). (DOI: 10.1116/1.4803839) (abstract)

Virtual diffraction analysis of Ni 010 symmetric tilt grain boundaries, Coleman, S. P. and Spearot, D. E. and Capolungo, L., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/5/055020) (abstract)

An empirical model for silver tantalate, Gao, H. and Otero-de-la-Roza, A. and Aouadi, S. M. and Johnson, E. R. and Martini, A., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/5/055002) (abstract)

The heat dissipation model and desensitizing mechanism of the HMX/additive interfaces: a theoretical investigation based on linear response theory, Long, Yao and Chen, Jun, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/5/055025) (abstract)

Shear responses of (1)over-bar 1 0-tilt {115}/{111} asymmetric tilt grain boundaries in fcc metals by atomistic simulations, Wan, Liang and Li, Ju, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/5/055013) (abstract)

Interface step-induced thin-film delamination and buckling, Ruffini, Antoine and Durinck, Julien and Colin, Jerome and Coupeau, Christophe and Grilhe, Jean, ACTA MATERIALIA, 61, 4429-4438 (2013). (DOI: 10.1016/j.actamat.2013.04.012) (abstract)

Effects of anisotropy on the equilibrium shape of nanoscale pores at grain boundaries, Wynblatt, Paul and Chatain, Dominique, ACTA MATERIALIA, 61, 4572-4580 (2013). (DOI: 10.1016/j.actamat.2013.04.025) (abstract)

Role of Guest Molecules on the Hydrate Growth at Vapor-Liquid Interfaces, Bai, Dongsheng and Liu, Bei and Chen, Guangjin and Zhang, Xianren and Wang, Wenchuan, AICHE JOURNAL, 59, 2621-2629 (2013). (DOI: 10.1002/aic.14011) (abstract)

Ionic Liquid Confined in Nafion: Toward Molecular-Level Understanding, Sun, Delin and Zhou, Jian, AICHE JOURNAL, 59, 2630-2639 (2013). (DOI: 10.1002/aic.14009) (abstract)

Interaction between P3HT and Au/Ag/Cu/Al nanowires: A molecular dynamics study, Zaminpayma, Esmaeil, COMPUTATIONAL MATERIALS SCIENCE, 75, 24-28 (2013). (DOI: 10.1016/j.commatsci.2013.03.040) (abstract)

Mechanical behavior of gallium nitride nanosheets using molecular dynamics, Sarma, J. V. N. and Chowdhury, Rajib and Jayaganthan, R., COMPUTATIONAL MATERIALS SCIENCE, 75, 29-34 (2013). (DOI: 10.1016/j.commatsci.2013.03.035) (abstract)

Numerical analysis of shape transition in graphene nanoribbons, Wang, Mingchao and Yan, Cheng and Ma, Lin and Hu, Ning and Zhang, Guangping, COMPUTATIONAL MATERIALS SCIENCE, 75, 69-72 (2013). (DOI: 10.1016/j.commatsci.2013.04.014) (abstract)

A molecular dynamics study on sI hydrogen hydrate, Mondal, S. and Ghosh, S. and Chattaraj, P. K., JOURNAL OF MOLECULAR MODELING, 19, 2785-2790 (2013). (DOI: 10.1007/s00894-012-1625-7) (abstract)

Nonlinear failure analysis of carbon nanotubes by using molecular-mechanics based models, Baykasoglu, Cengiz and Kirca, Mesut and Mugan, Ata, COMPOSITES PART B-ENGINEERING, 50, 150-157 (2013). (DOI: 10.1016/j.compositesb.2013.02.008) (abstract)

Use of a two-dimensional discrete-element line-sink model to gain insight into tunnelling-induced deformations, Bym, T. and Marketos, G. and Burland, J. B. and O'Sullivan, C., GEOTECHNIQUE, 63, 791-795 (2013). (DOI: 10.1680/geot.12.T.003) (abstract)

Direct micromechanics derivation and DEM confirmation of the elastic moduli of isotropic particulate materials: Part I No particle rotation, Fleischmann, J. A. and Drugan, W. J. and Plesha, M. E., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1569-1584 (2013). (DOI: 10.1016/j.jmps.2013.01.010) (abstract)

Graphene mediated thermal resistance reduction at strongly coupled interfaces, Hu, Ming and Poulikakos, Dimos, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 62, 205-213 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2013.02.045) (abstract)

Comparison of Cu thin films deposited on Si substrates with different surfaces and temperatures, Zhang, Jun and Liu, Chong and Fan, Jing, APPLIED SURFACE SCIENCE, 276, 417-423 (2013). (DOI: 10.1016/j.apsusc.2013.03.109) (abstract)

Parallel multiscale simulations of a brain aneurysm, Grinberg, Leopold and Fedosov, Dmitry A. and Karniadakis, George Em, JOURNAL OF COMPUTATIONAL PHYSICS, 244, 131-147 (2013). (DOI: 10.1016/j.jcp.2012.08.023) (abstract)

Molecular dynamics simulations of the deformation behavior of gadolinia-doped ceria solid electrolytes under tensile loading, Sun, Yi and Wang, Chen and Chen, Yunjun, JOURNAL OF POWER SOURCES, 233, 131-138 (2013). (DOI: 10.1016/j.jpowsour.2013.01.139) (abstract)

The role of graphene in enhancing the stiffness of polymeric material: A molecular modeling approach, Rahman, R., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4812275) (abstract)

Molecular dynamics investigation of the thermomechanical behavior of monolayer GaN, Sarma, J. V. N. and Chowdhury, Rajib and Jayaganthan, R., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4812328) (abstract)

Elementary Mechanisms of Shear-Coupled Grain Boundary Migration, Rajabzadeh, A. and Mompiou, F. and Legros, M. and Combe, N., PHYSICAL REVIEW LETTERS, 110, (2013). (DOI: 10.1103/PhysRevLett.110.265507) (abstract)

Peierls Stress of Dislocations in Molecular Crystal Cyclotrimethylene Trinitramine, Mathew, Nithin and Picu, Catalin R. and Chung, Peter. W., JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5326-5334 (2013). (DOI: 10.1021/jp401368t) (abstract)

Molecular Dynamics Simulation and Characterization of Graphene-Cellulose Nanocomposites, Rahman, R. and Foster, J. T. and Haque, A., JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5344-5353 (2013). (DOI: 10.1021/jp402814t) (abstract)

Boron Nitride Mono layer: A Strain-Tunable Nanosensor, Neek-Amal, M. and Beheshtian, J. and Sadeghi, A. and Michel, K. H. and Peeters, F. M., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 13261-13267 (2013). (DOI: 10.1021/jp402122c) (abstract)

Toughness Governs the Rupture of the Interfacial H-Bond Assemblies at a Critical Length Scale in Hybrid Materials, Sakhavand, Navid and Muthuramalingam, Prakash and Shahsavari, Rouzbeh, LANGMUIR, 29, 8154-8163 (2013). (DOI: 10.1021/la4014015) (abstract)

A Combined Experimental and Computational Study of the Substituent Effect on Micellar Behavior of gamma-Substituted Thermoresponsive Amphiphilic Poly(epsilon-caprolactone)s, Hao, Jing and Cheng, Yixing and Ranatunga, R. J. K. Udayana and Senevirathne, Suchithra and Biewer, Michael C. and Nielsen, Steven O. and Wang, Qian and Stefan, Mihaela C., MACROMOLECULES, 46, 4829-4838 (2013). (DOI: 10.1021/ma400855z) (abstract)

Influence of Backbone Rigidity on Nanoscale Confinement Effects in Model Glass-Forming Polymers, Shavit, Amit and Riggleman, Robert A., MACROMOLECULES, 46, 5044-5052 (2013). (DOI: 10.1021/ma400210w) (abstract)

Investigation of ripple-limited low-field mobility in large-scale graphene nanoribbons, Luisier, M. and Boykin, T. B. and Ye, Z. and Martini, A. and Klimeck, G. and Kharche, N. and Jiang, X. and Nayak, S., APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4811761) (abstract)

Growth of single-walled Ag and Cu nanotubes confined in carbon nanotubes, studied by molecular dynamics simulations, Han, Yang and Li, Rui and Ge, Yong and Dong, Jinming, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4811368) (abstract)

Molecular dynamics simulation of radiation damage in CaCd6 quasicrystal cubic approximant up to 10 keV, Chen, P. H. and Avchachov, K. and Nordlund, K. and Pussi, K., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4811183) (abstract)

Multiscale modeling with smoothed dissipative particle dynamics, Kulkarni, Pandurang M. and Fu, Chia-Chun and Shell, M. Scott and Leal, L. Gary, JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4810754) (abstract)

Prebiotic Chemistry within a Simple Impacting Icy Mixture, Goldman, Nir and Tamblyn, Isaac, JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5124-5131 (2013). (DOI: 10.1021/jp402976n) (abstract)

New Twin Structures in GaN Nanowires, Dai, Sheng and Zhao, Jiong and He, Mo-rigen and Wu, Hao and Xie, Lin and Zhu, Jing, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 12895-12901 (2013). (DOI: 10.1021/jp403263u) (abstract)

Effect of Carbon Nanotube Dispersion on Glass Transition in Cross-Linked Epoxy-Carbon Nanotube Nanocomposites: Role of Interfacial Interactions, Khare, Ketan S. and Khare, Rajesh, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 7444-7454 (2013). (DOI: 10.1021/jp401614p) (abstract)

Negative expansions of interatomic distances in metallic melts, Lou, Hongbo and Wang, Xiaodong and Cao, Qingping and Zhang, Dongxian and Zhang, Jing and Hu, Tiandou and Mao, Ho-kwang and Jiang, Jian-zhong, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 10068-10072 (2013). (DOI: 10.1073/pnas.1307967110) (abstract)

Nanoparticles Adsorbed at the Water/Oil Interface: Coverage and Composition Effects on Structure and Diffusion, Luu, Xuan-Cuong and Yu, Jing and Striolo, Alberto, LANGMUIR, 29, 7221-7228 (2013). (DOI: 10.1021/la304828u) (abstract)

Effect of Interface Phase Transformations on Diffusion and Segregation in High-Angle Grain Boundaries, Frolov, T. and Divinski, S. V. and Asta, M. and Mishin, Y., PHYSICAL REVIEW LETTERS, 110, (2013). (DOI: 10.1103/PhysRevLett.110.255502) (abstract)

Atomistic scale tribological behaviors in nano-grained and single crystal copper systems, Sun, Kun and Fang, Liang and Yan, Zhiyang and Sun, Jiapeng, WEAR, 303, 191-201 (2013). (DOI: 10.1016/j.wear.2013.03.011) (abstract)

A molecular dynamics study of the effect of impact velocity, particle size and angle of impact of abrasive grain in the Vibration Assisted Nano Impact-machining by Loose Abrasives, James, Sagil and Sundaram, Murali M., WEAR, 303, 510-518 (2013). (DOI: 10.1016/j.wear.2013.03.039) (abstract)

Structural and dynamic properties of calcium aluminosilicate melts: A molecular dynamics study, Bouhadja, M. and Jakse, N. and Pasturel, A., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4809523) (abstract)

Neutral-cluster implantation in polymers by computer experiments, Cardia, Roberto and Melis, Claudio and Colombo, Luciano, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4810933) (abstract)

Atomic-Scale Quantification of the Chemical Modification of Polystyrene through S, SC, and SH Deposition from Molecular Dynamics Simulations, Choudhary, Kamal and Hill, Leah B. and Glosser, Connor and Kemper, Travis W. and Bucholz, Eric W. and Sinnott, Susan B., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 12103-12110 (2013). (DOI: 10.1021/jp401143h) (abstract)

Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene, Yi, Peng and Locker, C. Rebecca and Rutledge, Gregory C., MACROMOLECULES, 46, 4723-4733 (2013). (DOI: 10.1021/ma4004659) (abstract)

Quantifying Disorder through Conditional Entropy: An Application to Fluid Mixing, Brandani, Giovanni B. and Schor, Marieke and MacPhee, Cait E. and Grubmueller, Helmut and Zachariae, Ulrich and Marenduzzo, Davide, PLOS ONE, 8, (2013). (DOI: 10.1371/journal.pone.0065617) (abstract)

The underestimated thermal conductivity of graphene in thermal-bridge measurement: A computational study, Yu, Chenxi and Zhang, Gang, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4809554) (abstract)

Fluorescence correlation spectroscopy of repulsive systems: Theory, simulation, and experiment, Feng, Ligang and Yang, Jingfa and Zhao, Jiang and Wang, Dapeng and Koynov, Kaloian and Butt, Hans-Juergen, JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4807860) (abstract)

Self-assembly of binary nanoparticles on soft elastic shells, Jiang, Yangwei and Zhang, Dong and Jin, Yankang and Zhang, Linxi, JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4807592) (abstract)

Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose, Markutsya, Sergiy and Devarajan, Ajitha and Baluyut, John Y. and Windus, Theresa L. and Gordon, Mark S. and Lamm, Monica H., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4808025) (abstract)

Wetting on flexible hydrophilic pillar-arrays, Yuan, Quanzi and Zhao, Ya-Pu, SCIENTIFIC REPORTS, 3, (2013). (DOI: 10.1038/srep01944) (abstract)

Surface-induced structural transformation in nanowires, Ma, Fei and Xu, Ke-Wei and Chu, Paul K., MATERIALS SCIENCE \& ENGINEERING R-REPORTS, 74, 173-209 (2013). (DOI: 10.1016/j.mser.2013.05.001) (abstract)

The Formation of Molecular Junctions between Graphene Sheets, Wu, Xin and Zhao, Haiyan and Zhong, Minlin and Murakawa, Hidekazu and Tsukamoto, Masahiro, MATERIALS TRANSACTIONS, 54, 940-946 (2013). (DOI: 10.2320/matertrans.MD201213) (abstract)

Challenges in Multiscale Modeling of Polymer Dynamics, Li, Ying and Abberton, Brendan C. and Kroeger, Martin and Liu, Wing Kam, POLYMERS, 5, 751-832 (2013). (DOI: 10.3390/polym5020751) (abstract)

Numerical and experimental simulation of wave formation during explosion welding, Godunov, S. K. and Kiselev, S. P. and Kulikov, I. M. and Mali, V. I., PROCEEDINGS OF THE STEKLOV INSTITUTE OF MATHEMATICS, 281, 12-26 (2013). (DOI: 10.1134/S0081543813040032) (abstract)

Zwitterion Functionalized Carbon Nanotube/Polyamide Nanocomposite Membranes for Water Desalination, Chan, Wai-Fong and Chen, Hang-yan and Surapathi, Anil and Taylor, Michael G. and Hao, Xiaohong and Marand, Eva and Johnson, J. Karl, ACS NANO, 7, 5308-5319 (2013). (DOI: 10.1021/nn4011494) (abstract)

A stochastic algorithm for modeling heat welded random carbon nanotube network, Kirca, M. and Yang, X. and To, A. C., COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 259, 1-9 (2013). (DOI: 10.1016/j.cma.2013.02.014) (abstract)

Ice or water: thermal properties of monolayer water adsorbed on a substrate, Cheh, Jigger and Gao, Yi and Wang, Chunlei and Zhao, Hong and Fang, Haiping, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, , (2013). (DOI: 10.1088/1742-5468/2013/06/P06009) (abstract)

How Graphene Slides: Measurement and Theory of Strain-Dependent Frictional Forces between Graphene and SiO2, Kitt, Alexander L. and Qi, Zenan and Remi, Sebastian and Park, Harold S. and Swan, Anna K. and Goldberg, Bennett B., NANO LETTERS, 13, 2605-2610 (2013). (DOI: 10.1021/nl4007112) (abstract)

Resonant Tunneling in Graphene Pseudomagnetic Quantum Dots, Qi, Zenan and Bahamon, D. A. and Pereira, Vitor M. and Park, Harold S. and Campbell, D. K. and Neto, A. H. Castro, NANO LETTERS, 13, 2692-2697 (2013). (DOI: 10.1021/nl400872q) (abstract)

Molecular dynamics simulation on microstructure evolution during solidification of copper nanoparticles, Yuan, Yu-Quan and Zeng, Xiang-Guo and Chen, Hua-Yan and Yao, An-Lin and Hu, Yan-Fei, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 62, 1645-1651 (2013). (DOI: 10.3938/jkps.62.1645) (abstract)

Structure and shear deformation of metallic crystalline-amorphous interfaces, Brandl, C. and Germann, T. C. and Misra, A., ACTA MATERIALIA, 61, 3600-3611 (2013). (DOI: 10.1016/j.actamat.2013.02.047) (abstract)

Melting of Mesoscale Lennard-Jones Crystals with Free Surfaces, Vo Van Hoang and Tran Phuoc Duy, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 82, (2013). (DOI: 10.7566/JPSJ.82.064601) (abstract)

Substrate-based galvanic replacement reactions carried out on heteroepitaxially formed silver templates, Gilroy, Kyle D. and Farzinpour, Pouyan and Sundar, Aarthi and Tan, Teng and Hughes, Robert A. and Neretina, Svetlana, NANO RESEARCH, 6, 418-428 (2013). (DOI: 10.1007/s12274-013-0319-5) (abstract)

Interfacial trapping mechanism of He in Cu-Nb multilayer materials, McPhie, M. G. and Capolungo, L. and Dunn, A. Y. and Cherkaui, M., JOURNAL OF NUCLEAR MATERIALS, 437, 222-228 (2013). (DOI: 10.1016/j.jnucmat.2013.02.015) (abstract)

MOF-FF - A flexible first-principles derived force field for metal-organic frameworks, Bureekaew, Sareeya and Amirjalayer, Saeed and Tafipolsky, Maxim and Spickermann, Christian and Roy, Tapta Kanchan and Schmid, Rochus, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 1128-1141 (2013). (DOI: 10.1002/pssb.201248460) (abstract)

Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation, Chen Mei-Ling and Wang Li-Xiang and Chen Shan-Shan and Liu Xiao-Ya, ACTA PHYSICO-CHIMICA SINICA, 29, 1201-1208 (2013). (DOI: 10.3866/PKU.WHXB201303202) (abstract)

Anomalously slow crystal growth of the glass-forming alloy CuZr, Tang, Chunguang and Harrowell, Peter, NATURE MATERIALS, 12, 507-511 (2013). (DOI: 10.1038/NMAT3631) (abstract)

Molecular dynamic study on contact angle of water droplet on a single-wall carbon nanotube (SWCNT) plate, Mao, Yijin and Chen, Chung-Lung and Zhang, Yuwen, APPLIED PHYSICS A-MATERIALS SCIENCE \& PROCESSING, 111, 747-754 (2013). (DOI: 10.1007/s00339-013-7699-y) (abstract)

A theoretical analysis of cohesive energy between carbon nanotubes, graphene and substrates, Zhao, Junhua and Jiang, Jin-Wu and Jia, Yue and Guo, Wanlin and Rabczuk, Timon, CARBON, 57, 108-119 (2013). (DOI: 10.1016/j.carbon.2013.01.041) (abstract)

Quantitative Comparison of Two-Dimensional and Three-Dimensional Discrete-Element Simulations of Nominally Two-Dimensional Shear Flow, Fleischmann, J. A. and Plesha, M. E. and Drugan, W. J., INTERNATIONAL JOURNAL OF GEOMECHANICS, 13, 205-212 (2013). (DOI: 10.1061/(ASCE)GM.1943-5622.0000202) (abstract)

Smoothed particle hydrodynamics non-Newtonian model for ice-sheet and ice-shelf dynamics, Pan, W. and Tartakovsky, A. M. and Monaghan, J. J., JOURNAL OF COMPUTATIONAL PHYSICS, 242, 828-842 (2013). (DOI: 10.1016/j.jcp.2012.10.027) (abstract)

A molecular dynamics study of the thermodynamic properties of barium zirconate, Goh, Wen Fong and Khan, Sohail Aziz and Yoon, Tiem Leong, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/4/045001) (abstract)

Atomistic potentials for palladium-silver hydrides, Hale, L. M. and Wong, B. M. and Zimmerman, J. A. and Zhou, X. W., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/4/045005) (abstract)

Deformation modes in magnesium (0001) and (0 1 (1)over-bar 1) single crystals: simulations versus experiments, Luque, A. and Ghazisaeidi, M. and Curtin, W. A., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/4/045010) (abstract)

Comparison of molecular dynamics simulation methods for the study of grain boundary migration, Mendelev, M. I. and Deng, C. and Schuh, C. A. and Srolovitz, D. J., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/4/045017) (abstract)

Atomistic simulations of nanoindentation on the basal plane of crystalline molybdenum disulfide (MoS2), Stewart, J. A. and Spearot, D. E., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/4/045003) (abstract)

Molecular dynamics simulation of the thermal conductivity of shorts strips of graphene and silicene: a comparative study, Ng, Teng Yong and Yeo, Jingjie and Liu, Zishun, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 9, 105-114 (2013). (DOI: 10.1007/s10999-013-9215-0) (abstract)

A multiscale framework for high-velocity impact process with combined material point method and molecular dynamics, Liu, Yan and Wang, Han-Kui and Zhang, Xiong, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 9, 127-139 (2013). (DOI: 10.1007/s10999-013-9213-2) (abstract)

Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene, Wu, Jiangtao and Wei, Yujie, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 1421-1432 (2013). (DOI: 10.1016/j.jmps.2013.01.008) (abstract)

Exploring grain boundary energy landscapes with the activation-relaxation technique, Alexander, Kathleen C. and Schuh, Christopher A., SCRIPTA MATERIALIA, 68, 937-940 (2013). (DOI: 10.1016/j.scriptamat.2013.02.038) (abstract)

Quantitative chemical evaluation of dilute GaNAs using ADF STEM: Avoiding surface strain induced artifacts, Grieb, Tim and Mueller, Knut and Fritz, Rafael and Grillo, Vincenzo and Schowalter, Marco and Volz, Kerstin and Rosenauer, Andreas, ULTRAMICROSCOPY, 129, 1-9 (2013). (DOI: 10.1016/j.ultramic.2013.02.006) (abstract)

A molecular dynamics study of effective thermal conductivity in nanocomposites, Tian, Zhiting and Hu, Han and Sun, Ying, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 61, 577-582 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2013.02.023) (abstract)

Molecular dynamics simulations of rate-dependent grain growth during the surface indentation of nanocrystalline nickel, Tucker, Garritt J. and Foiles, Stephen M., MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 571, 207-214 (2013). (DOI: 10.1016/j.msea.2012.08.045) (abstract)

An Atomistic-Based Hierarchical Multiscale Examination of Age Hardening in an Al-Cu Alloy, Singh, Chandra Veer and Warner, Derek H., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 2625-2644 (2013). (DOI: 10.1007/s11661-013-1614-1) (abstract)

Temperature effects on alkaline earth metal ions adsorption on gibbsite: Approaches from macroscopic sorption experiments and molecular dynamics simulations, Katz, Lynn E. and Criscenti, Louise J. and Chen, Chia-chen and Larentzos, James P. and Liljestrand, Howard M., JOURNAL OF COLLOID AND INTERFACE SCIENCE, 399, 68-76 (2013). (DOI: 10.1016/j.jcis.2012.05.011) (abstract)

High-Pressure, High-Temperature Phase Diagram of Calcium Fluoride from Classical Atomistic Simulations, Cazorla, Claudio and Errandonea, Daniel, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 11292-11301 (2013). (DOI: 10.1021/jp401577j) (abstract)

Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data, Verevkin, Sergey P. and Zaitsau, Dzmitry H. and Emel'yanenko, Vladimir N. and Yermalayeu, Andrei V. and Schick, Christoph and Liu, Hongjun and Maginn, Edward J. and Bulut, Safak and Krossing, Ingo and Kalb, Roland, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 6473-6486 (2013). (DOI: 10.1021/jp311429r) (abstract)

Effects of alloying and local order in AuNi contacts for Ohmic radio frequency micro electro mechanical systems switches via multi-scale simulation, Gaddy, Benjamin E. and Kingon, Angus I. and Irving, Douglas L., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4804954) (abstract)

A Super Energy Mitigation Nanostructure at High Impact Speed Based on Buckyball System, Xu, Jun and Li, Yibing and Xiang, Yong and Chen, Xi, PLOS ONE, 8, (2013). (DOI: 10.1371/journal.pone.0064697) (abstract)

Separation, folding and shearing of graphene layers during wedge-based mechanical exfoliation, Jayasena, B. and Reddy, C. D. and Subbiah, S., NANOTECHNOLOGY, 24, (2013). (DOI: 10.1088/0957-4484/24/20/205301) (abstract)

A Combined Experimental-Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks, Houndonougbo, Yao and Signer, Christopher and He, Ning and Morris, William and Furukawa, Hiroyasu and Ray, Keith G. and Olmsted, David L. and Asta, Mark and Laird, Brian B. and Yaghi, Omar M., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 10326-10335 (2013). (DOI: 10.1021/jp3096192) (abstract)

Force Field for Tricalcium Silicate and Insight into Nanoscale Properties: Cleavage, Initial Hydration, and Adsorption of Organic Molecules, Mishra, Ratan K. and Flatt, Robert J. and Heinz, Hendrik, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 10417-10432 (2013). (DOI: 10.1021/jp312815g) (abstract)

Stability and Metastability of Bromine Clathrate Polymorphs, Nguyen, Andrew H. and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 6330-6338 (2013). (DOI: ) (abstract)

Connectivity of icosahedral network and a dramatically growing static length scale in Cu-Zr binary metallic glasses, Soklaski, Ryan and Nussinov, Zohar and Markow, Zachary and Kelton, K. F. and Yang, Li, PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.184203) (abstract)

Adhesive contact between a graphene sheet and a nano-scale corrugated surface, Chen, Hao and Yao, Yin and Chen, Shaohua, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, (2013). (DOI: 10.1088/0022-3727/46/20/205303) (abstract)

Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. I. Sensitivity to physical parameters of the pore, Rizzi, F. and Jones, R. E. and Debusschere, B. J. and Knio, O. M., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4804666) (abstract)

Liquid-crystal mediated nanoparticle interactions and gel formation, Whitmer, Jonathan K. and Joshi, Abhijeet A. and Roberts, Tyler F. and de Pablo, Juan J., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4802774) (abstract)

Hierarchical multiscale model for biomechanics analysis of microfilament networks, Li, Tong and Gu, Y. T. and Feng, Xi-Qiao and Yarlagadda, Prasad K. D. V. and Oloyede, Adekunle, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4805029) (abstract)

Thermal rectification at silicon/horizontally aligned carbon nanotube interfaces, Zhang, Xiaoliang and Hu, Ming and Tang, Dawei, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4804071) (abstract)

Femtosecond laser induced surface swelling in poly-methyl methacrylate, Baset, Farhana and Popov, Konstantin and Villafranca, Ana and Guay, Jean-Michel and Al-Rekabi, Zeinab and Pelling, Andrew E. and Ramunno, Lora and Bhardwaj, Ravi, OPTICS EXPRESS, 21, 12527-12538 (2013). (DOI: 10.1364/OE.21.012527) (abstract)

KINETICS OF GRAIN NUCLEATION IN SUPERCOOLED QUASI-TWO-DIMENSIONAL Cu, Choi, Yongsoo, MODERN PHYSICS LETTERS B, 27, (2013). (DOI: 10.1142/S0217984913500826) (abstract)

Modeling of self-localized vibrations and defect formation in solids, Hizhnyakov, V. and Haas, M. and Pishtshev, A. and Shelkan, A. and Klopov, M., NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 303, 91-94 (2013). (DOI: 10.1016/j.nimb.2013.01.055) (abstract)

Assessment of surface potential models by molecular dynamics simulations of atom ejection from (100)-Si surfaces, Hobler, G., NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 303, 165-169 (2013). (DOI: 10.1016/j.nimb.2012.11.022) (abstract)

Thermal conductivity dependence on chain length in amorphous polymers, Zhao, Junhua and Jiang, Jin-Wu and Wei, Ning and Zhang, Yancheng and Rabczuk, Timon, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4804237) (abstract)

Structure factor and rheology of chain molecules from molecular dynamics, Castrejon-Gonzalez, Omar and Castillo-Tejas, Jorge and Manero, Octavio and Alvarado, Juan F. J., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4803526) (abstract)

Dynamical simulation of dipolar Janus colloids: Dynamical properties, Hagy, Matthew C. and Hernandez, Rigoberto, JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4803864) (abstract)

Characterizing heterogeneous dynamics at hydrated electrode surfaces, Willard, Adam P. and Limmer, David T. and Madden, Paul A. and Chandler, David, JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4803503) (abstract)

Spontaneous Knotting and Unknotting of Flexible Linear Polymers: Equilibrium and Kinetic Aspects, Tubiana, L. and Rosa, A. and Fragiacomo, F. and Micheletti, C., MACROMOLECULES, 46, 3669-3678 (2013). (DOI: 10.1021/ma4002963) (abstract)

Nonlinear Elasticity: From Single Chain to Networks and Gels, Carrillo, Jan-Michael Y. and MacKintosh, Fred C. and Dobrynin, Andrey V., MACROMOLECULES, 46, 3679-3692 (2013). (DOI: 10.1021/ma400478f) (abstract)

Interplay between hydrogen and vacancies in alpha-Fe, Hayward, Erin and Fu, Chu-Chun, PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.174103) (abstract)

Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer, Ren, Junfeng and Vukmirovic, Nenad and Wang, Lin-Wang, PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.205117) (abstract)

Effect of temperature on kinetic nanofriction of a Brownian adparticle, Jafary-Zadeh, M. and Reddy, C. D. and Zhang, Yong-Wei, CHEMICAL PHYSICS LETTERS, 570, 70-74 (2013). (DOI: 10.1016/j.cplett.2013.03.020) (abstract)

Anomalous thermal response of silicene to uniaxial stretching, Hu, Ming and Zhang, Xiaoliang and Poulikakos, Dimos, PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.195417) (abstract)

The Structure of Silica Surfaces Exposed to Atomic Oxygen, Norman, Paul and Schwartzentruber, Thomas E. and Leverentz, Hannah and Luo, Sijie and Meana-Paneda, Ruben and Paukku, Yuliya and Truhlar, Donald G., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 9311-9321 (2013). (DOI: 10.1021/jp4019525) (abstract)

Microscopic Picture of Cooperative Processes in Restructuring Gel Networks, Colombo, Jader and Widmer-Cooper, Asaph and Del Gado, Emanuela, PHYSICAL REVIEW LETTERS, 110, (2013). (DOI: 10.1103/PhysRevLett.110.198301) (abstract)

Screened empirical bond-order potentials for Si-C, Pastewka, Lars and Klemenz, Andreas and Gumbsch, Peter and Moseler, Michael, PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.205410) (abstract)

Thermomechanical properties of a single hexagonal boron nitride sheet, Singh, Sandeep Kumar and Neek-Amal, M. and Costamagna, S. and Peeters, F. M., PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.184106) (abstract)

Increasing silk fibre strength through heterogeneity of bundled fibrils, Cranford, Steven W., JOURNAL OF THE ROYAL SOCIETY INTERFACE, 10, (2013). (DOI: 10.1098/rsif.2013.0148) (abstract)

The evolution of machining-induced surface of single-crystal FCC copper via nanoindentation, Zhang, Lin and Huang, Hu and Zhao, Hongwei and Ma, Zhichao and Yang, Yihan and Hu, Xiaoli, NANOSCALE RESEARCH LETTERS, 8, (2013). (DOI: 10.1186/1556-276X-8-211) (abstract)

Influence of Hydrogen Bonding Effects on Methanol and Water Diffusivities in Acid-Base Polymer Blend Membranes of Sulfonated Poly(ether ether ketone) and Base Tethered Polysulfone, Mahajan, Chetan V. and Ganesan, Venkat, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 5315-5329 (2013). (DOI: 10.1021/jp3121512) (abstract)

Static, free vibration and stability analysis of three-dimensional nano-beams by atomistic refined models accounting for surface free energy effect, Giunta, Gaetano and Koutsawa, Yao and Belouettar, Salim and Hu, Heng, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 50, 1460-1472 (2013). (DOI: 10.1016/j.ijsolstr.2013.01.025) (abstract)

PFPE-Z lubricant thin films in molecular dynamics simulations - shear thinning and friction law, Pirghie, C. and Pirghie, A. C. and Eder, S. and Franek, F., OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS, 7, 434-438 (2013). (DOI: ) (abstract)

Improving Molecular Dynamics Simulation Performance on Low-Cost Systems, Chew, Teong Han and Joyce-Tan, Kwee Hong and Hussein, Zeti Azura Mohamed and Elizabeth-Chia, Pek Iee and Shamsir, Mohd Shahir, COMPUTING IN SCIENCE \& ENGINEERING, 15, 64-70 (2013). (DOI: ) (abstract)

Carbon nanotubes as heat dissipaters in microelectronics, Perez Paz, Alejandro and Maria Garcia-Lastra, Juan and Markussen, Troels and Thygesen, Kristian Sommer and Rubio, Angel, EUROPEAN PHYSICAL JOURNAL B, 86, (2013). (DOI: 10.1140/epjb/e2013-40113-5) (abstract)

Molecular Dynamics Study of Grain Size and Strain Rate Dependent Tensile Properties of Nanocrystalline Copper, Xiang, Meizhen and Cui, Junzhi and Tian, Xia and Chen, Jun, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10, 1215-1221 (2013). (DOI: 10.1166/jctn.2013.2831) (abstract)

Molecular dynamics simulation of surface energy of low miller index surfaces in UO2, Xiao Hong-Xing and Long Chong-Sheng, ACTA PHYSICA SINICA, 62, (2013). (DOI: 10.7498/aps.62.103104) (abstract)

Molecular modelling of oxygen and water permeation in polyethylene, Borjesson, Anders and Erdtman, Edvin and Ahlstrom, Peter and Berlin, Mikael and Andersson, Thorbjorn and Bolton, Kim, POLYMER, 54, 2988-2998 (2013). (DOI: 10.1016/j.polymer.2013.03.065) (abstract)

Extension of a Current Continuum-Level Material Model for Soil into the Low-Density Discrete-Particle Regime, Grujicic, M. and Yavari, R. and Snipes, J. S. and Ramaswami, S., JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 22, 1268-1283 (2013). (DOI: 10.1007/s11665-012-0429-3) (abstract)

Mechanical response of nanoporous gold, Farkas, Diana and Caro, Alfredo and Bringa, Eduardo and Crowson, Douglas, ACTA MATERIALIA, 61, 3249-3256 (2013). (DOI: 10.1016/j.actamat.2013.02.013) (abstract)

Impact tests of the tungsten coated stainless steels prepared by using magnetron sputtering with ion beam mixing or electron beam alloying treatment, Zou, Yu and Zhan, Chang-Yong and Yang, Bin and Wu, Jian-Chun, JOURNAL OF NUCLEAR MATERIALS, 436, 56-60 (2013). (DOI: 10.1016/j.jnucmat.2013.01.303) (abstract)

Programming for scientific computing on peta-scale heterogeneous parallel systems, Yang Can-qun and Wu Qiang and Tang Tao and Wang Feng and Xue Jing-ling, JOURNAL OF CENTRAL SOUTH UNIVERSITY, 20, 1189-1203 (2013). (DOI: 10.1007/s11771-013-1602-z) (abstract)

THERMAL CONDUCTIVITY OF CARBON NANOTUBE/NATURAL RUBBER COMPOSITE FROM MOLECULAR DYNAMICS SIMULATIONS, He, Yan and Tang, Yuanzheng, JOURNAL OF THEORETICAL \& COMPUTATIONAL CHEMISTRY, 12, (2013). (DOI: 10.1142/S0219633613500119) (abstract)

Investigation on high temperature fracture properties of amorphous silicon dioxide by large-scale atomistic simulations, Liao, Ningbo and Xue, Wei and Zhou, Hongming and Zhang, Miao, JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 24, 1575-1579 (2013). (DOI: 10.1007/s10854-012-0978-0) (abstract)

Local mobility and microstructure in periodically sheared soft particle glasses and their connection to macroscopic rheology, Mohan, Lavanya and Pellet, Charlotte and Cloitre, Michel and Bonnecaze, Roger, JOURNAL OF RHEOLOGY, 57, 1023-1046 (2013). (DOI: 10.1122/1.4802631) (abstract)

Nonequilibrium Molecular Dynamics Simulation of Nanobubble Growth and Annihilation in Liquid Water, Mao, Yijin and Zhang, Yuwen, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 17, 79-91 (2013). (DOI: 10.1080/15567265.2012.760692) (abstract)

An atomistic simulation study of the mechanisms and kinetics of surface bond strengthening in thermally-treated cone-stacked carbon nanofibers, Gu, Jingjun and Sansoz, Frederic, CARBON, 56, 351-357 (2013). (DOI: 10.1016/j.carbon.2013.01.027) (abstract)

Coupled effect of sample size and grain size in polycrystalline Al nanowires, Zhu, Yaxin and Li, Zhenhuan and Huang, Minsheng, SCRIPTA MATERIALIA, 68, 663-666 (2013). (DOI: 10.1016/j.scriptamat.2013.01.029) (abstract)

Mechanical properties of a silicon nanofilm covered with defective graphene, Jing, Yuhang and Guo, Licheng and Sun, Yi and Shen, Jun and Aluru, N. R., SURFACE SCIENCE, 611, 80-85 (2013). (DOI: 10.1016/j.susc.2013.01.019) (abstract)

Insights into the thermo-mechanics of orthogonal nanometric machining, Romero, P. A. and Anciaux, G. and Molinari, A. and Molinari, J. -F., COMPUTATIONAL MATERIALS SCIENCE, 72, 116-126 (2013). (DOI: 10.1016/j.commatsci.2013.01.036) (abstract)

Atomistic simulation of the mechanical response of a nanoporous body-centered cubic metal, Ruestes, C. J. and Bringa, E. M. and Stukowski, A. and Nieva, J. F. Rodriguez and Bertolino, G. and Tang, Y. and Meyers, M. A., SCRIPTA MATERIALIA, 68, 817-820 (2013). (DOI: 10.1016/j.scriptamat.2013.01.035) (abstract)

Cavitation in Amorphous Solids, Guan, Pengfei and Lu, Shuo and Spector, Michael J. B. and Valavala, Pavan K. and Falk, Michael L., PHYSICAL REVIEW LETTERS, 110, (2013). (DOI: 10.1103/PhysRevLett.110.185502) (abstract)

Advanced techniques for constrained internal coordinate molecular dynamics, Wagner, Jeffrey R. and Balaraman, Gouthaman S. and Niesen, Michiel J. M. and Larsen, Adrien B. and Jain, Abhinandan and Vaidehi, Nagarajan, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 904-914 (2013). (DOI: 10.1002/jcc.23200) (abstract)

A computational analysis of graphene adhesion on amorphous silica, Paek, Eunsu and Hwang, Gyeong S., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4801880) (abstract)

Strain gauge fields for rippled graphene membranes under central mechanical load: An approach beyond first-order continuum elasticity, Sloan, James V. and Pacheco Sanjuan, Alejandro A. and Wang, Zhengfei and Horvath, Cedric and Barraza-Lopez, Salvador, PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.155436) (abstract)

Effect of polymer solvent on the mechanical properties of entangled polymer gels: Coarse-grained molecular simulation, Sliozberg, Yelena R. and Mrozek, Randy A. and Schieber, Jay D. and Kroeger, Martin and Lenhart, Joseph L. and Andzelm, Jan W., POLYMER, 54, 2555-2564 (2013). (DOI: 10.1016/j.polymer.2013.03.017) (abstract)

The effect of non-covalent functionalization on the thermal conductance of graphene/organic interfaces, Lin, Shangchao and Buehler, Markus J., NANOTECHNOLOGY, 24, (2013). (DOI: 10.1088/0957-4484/24/16/165702) (abstract)

Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes, Tse, Ying-Lung Steve and Herring, Andrew M. and Kim, Kwiseon and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 8079-8091 (2013). (DOI: 10.1021/jp400693g) (abstract)

Exploring the ability of a multiscale coarse-grained potential to describe the stress-strain response of glassy polystyrene, Rosch, Thomas W. and Brennan, John K. and Izvekov, Sergei and Andzelm, Jan W., PHYSICAL REVIEW E, 87, (2013). (DOI: 10.1103/PhysRevE.87.042606) (abstract)

Glass-forming ability of Al-Co alloy under rapid annealing, Liu, Chengyan and Wang, Fei and Rao, Fengfei and Hou, Yasen and Wang, Songyou and Sun, Qiang and Jia, Yu, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4801878) (abstract)

Atomistic Investigation of Load Transfer Between DWNT Bundles ``Crosslinked'' by PMMA Oligomers, Naraghi, Mohammad and Bratzel, Graham H. and Filleter, Tobin and An, Zhi and Wei, Xiaoding and Nguyen, SonBinh T. and Buehler, Markus J. and Espinosa, Horacio D., ADVANCED FUNCTIONAL MATERIALS, 23, 1883-1892 (2013). (DOI: 10.1002/adfm.201201358) (abstract)

Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures, Goldman, Nir and Srinivasan, Sriram Goverapet and Hamel, Sebastien and Fried, Laurence E. and Gaus, Michael and Elstner, Marcus, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 7885-7894 (2013). (DOI: 10.1021/jp312759j) (abstract)

Surface Effects on Structural Phase Transformations in Nanosized Shape Memory Alloys, Zhang, Zhen and Ding, Xiangdong and Deng, Junkai and Cui, Jian and Sun, Jun and Suzuki, Tetsuro and Otsuka, Kazuhiro and Ren, Xiaobing, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 7895-7901 (2013). (DOI: 10.1021/jp401670r) (abstract)

Measuring spatial distribution of the local elastic modulus in glasses, Mizuno, Hideyuki and Mossa, Stefano and Barrat, Jean-Louis, PHYSICAL REVIEW E, 87, (2013). (DOI: 10.1103/PhysRevE.87.042306) (abstract)

Segregation to the grain boundaries in YSZ bicrystals: A Molecular Dynamics study, Gonzalez-Romero, Robert L. and Melendez, Juan J. and Gomez-Garcia, D. and Cumbrera, F. L. and Dominguez-Rodriguez, A., SOLID STATE IONICS, 237, 8-15 (2013). (DOI: 10.1016/j.ssi.2013.02.002) (abstract)

Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys, Pei, Z. and Zhu, L-F and Friak, M. and Sandloebes, S. and von Pezold, J. and Sheng, H. W. and Race, C. P. and Zaefferer, S. and Svendsen, B. and Raabe, D. and Neugebauer, J., NEW JOURNAL OF PHYSICS, 15, (2013). (DOI: 10.1088/1367-2630/15/4/043020) (abstract)

Spalling and melting in nanocrystalline Pb under shock loading: Molecular dynamics studies, Xiang, Meizhen and Hu, Haibo and Chen, Jun, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4799388) (abstract)

Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. agglomeration, Patra, Tarak K. and Singh, Jayant K., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4799265) (abstract)

Electrical-Driven Transport of Endohedral Fullerene Encapsulating a Single Water Molecule, Xu, Baoxing and Chen, Xi, PHYSICAL REVIEW LETTERS, 110, (2013). (DOI: 10.1103/PhysRevLett.110.156103) (abstract)

Thermal Transfer in Graphene-Interfaced Materials: Contact Resistance and Interface Engineering, Wang, Hanxiong and Gong, Jixuan and Pei, Yongmao and Xu, Zhiping, ACS APPLIED MATERIALS \& INTERFACES, 5, 2599-2603 (2013). (DOI: 10.1021/am3032772) (abstract)

Theory of Carbomorph Cycles, Shklyaev, Oleg E. and Mockensturm, Eric and Crespi, Vincent H., PHYSICAL REVIEW LETTERS, 110, (2013). (DOI: 10.1103/PhysRevLett.110.156803) (abstract)

Acceleration of coarse grain molecular dynamics on GPU architectures, Shkurti, Ardita and Orsi, Mario and Macii, Enrico and Ficarra, Elisa and Acquaviva, Andrea, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 803-818 (2013). (DOI: 10.1002/jcc.23183) (abstract)

Molecular Modeling of Physical Aging in Epoxy Polymers, Bandyopadhyay, Ananyo and Odegard, Gregory M., JOURNAL OF APPLIED POLYMER SCIENCE, 128, 660-666 (2013). (DOI: 10.1002/app.38245) (abstract)

Observed Mechanism for the Breakup of Small Bundles of Cellulose I alpha and I beta in Ionic Liquids from Molecular Dynamics Simulations, Rabideau, Brooks D. and Agarwal, Animesh and Ismail, Ahmed E., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3469-3479 (2013). (DOI: 10.1021/jp310225t) (abstract)

Hopping of Water in a Glassy Polymer Studied via Transition Path Sampling and Likelihood Maximization, Xi, Li and Shah, Manas and Trout, Bernhardt L., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3634-3647 (2013). (DOI: 10.1021/jp3099973) (abstract)

Large Scale Computational Chemistry Modeling of the Oxidation of Highly Oriented Pyrolytic Graphite, Poovathingal, Savio and Schwartzentruber, Thomas E. and Srinivasan, Sriram Goverapet and van Duin, Adri C. T., JOURNAL OF PHYSICAL CHEMISTRY A, 117, 2692-2703 (2013). (DOI: 10.1021/jp3125999) (abstract)

Effect of Rotational Degrees of Freedom on Molecular Mobility, Jafary-Zadeh, M. and Reddy, C. D. and Zhang, Yong-Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 6800-6806 (2013). (DOI: 10.1021/jp312438u) (abstract)

Mechanical properties of hybrid graphene and hexagonal boron nitride sheets as revealed by molecular dynamic simulations, Zhao, Shijun and Xue, Jianming, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, (2013). (DOI: 10.1088/0022-3727/46/13/135303) (abstract)

Glass Transition by Gelation in a Phase Separating Binary Alloy, Baumer, R. E. and Demkowicz, M. J., PHYSICAL REVIEW LETTERS, 110, (2013). (DOI: 10.1103/PhysRevLett.110.145502) (abstract)

Effect of Interfaces in the Work Hardening of Nanoscale Multilayer Metallic Composites During Nanoindentation: A Molecular Dynamics Investigation, Shao, S. and Zbib, H. M. and Mastorakos, I. and Bahr, D. F., JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 135, (2013). (DOI: 10.1115/1.4023672) (abstract)

Defect-Induced Mechanical Mode Splitting in Carbon Nanotube Resonators, Vallabhaneni, Ajit K. and Rhoads, Jeffrey F. and Murthy, Jayathi Y. and Ruan, Xiulin, JOURNAL OF VIBRATION AND ACOUSTICS-TRANSACTIONS OF THE ASME, 135, (2013). (DOI: 10.1115/1.4023057) (abstract)

A molecular dynamics simulation of boundary lubrication: The effect of n-alkanes chain length and normal load, Zheng, Xuan and Zhu, Hongtao and Kosasih, Buyung and Tieu, A. Kiet, WEAR, 301, 62-69 (2013). (DOI: 10.1016/j.wear.2013.01.052) (abstract)

Temperature dependence of thermal resistance at a solid/liquid interface, Song, Ge and Min, Chen, MOLECULAR PHYSICS, 111, 903-908 (2013). (DOI: 10.1080/00268976.2012.756990) (abstract)

Molecular mechanics of mineralized collagen fibrils in bone, Nair, Arun K. and Gautieri, Alfonso and Chang, Shu-Wei and Buehler, Markus J., NATURE COMMUNICATIONS, 4, (2013). (DOI: 10.1038/ncomms2720) (abstract)

Near-ideal theoretical strength in gold nanowires containing angstrom scale twins, Wang, Jiangwei and Sansoz, Frederic and Huang, Jianyu and Liu, Yi and Sun, Shouheng and Zhang, Ze and Mao, Scott X., NATURE COMMUNICATIONS, 4, (2013). (DOI: 10.1038/ncomms2768) (abstract)

Molecular dynamics simulation of deformation and fracture of graphene under uniaxial tension, Kiselev, S. P. and Zhirov, E. V., PHYSICAL MESOMECHANICS, 16, 125-132 (2013). (DOI: 10.1134/S1029959913020033) (abstract)

Atomistic simulations of surface cross-slip nucleation in face-centered cubic nickel and copper, Rao, S. I. and Dimiduk, D. M. and Parthasarathy, T. A. and Uchic, M. D. and Woodward, C., ACTA MATERIALIA, 61, 2500-2508 (2013). (DOI: 10.1016/j.actamat.2013.01.026) (abstract)

Modeling fatigue crack growth resistance of nanocrystalline alloys, Chowdhury, Piyas B. and Sehitoglu, Huseyin and Rateick, Richard G. and Maier, Hans J., ACTA MATERIALIA, 61, 2531-2547 (2013). (DOI: 10.1016/j.actamat.2013.01.030) (abstract)

Measurement of the indium concentration in high indium content InGaN layers by scanning transmission electron microscopy and atom probe tomography, Mehrtens, T. and Schowalter, M. and Tytko, D. and Choi, P. and Raabe, D. and Hoffmann, L. and Joenen, H. and Rossow, U. and Hangleiter, A. and Rosenauer, A., APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4799382) (abstract)

Fracture mechanics of hydroxyapatite single crystals under geometric confinement, Libonati, Flavia and Nair, Arun K. and Vergani, Laura and Buehler, Markus J., JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 20, 184-191 (2013). (DOI: 10.1016/j.jmbbm.2012.12.005) (abstract)

Melting transition of confined Lennard-Jones solids in slit pores, Das, Chandan K. and Singh, Jayant K., THEORETICAL CHEMISTRY ACCOUNTS, 132, (2013). (DOI: 10.1007/s00214-013-1351-y) (abstract)

Bio-Inspired Carbon Nanotube-Polymer Composite Yarns with Hydrogen Bond-Mediated Lateral Interactions, Beese, Allison M. and Sarkar, Sourangsu and Nair, Arun and Naraghi, Mohammad and An, Zhi and Moravsky, Alexander and Loutfy, Raouf O. and Buehler, Markus J. and Nguyen, SonBinh T. and Espinosa, Horacio D., ACS NANO, 7, 3434-3446 (2013). (DOI: 10.1021/nn400346r) (abstract)

Molecular Dynamics Simulations of Shock Waves in Mixtures of Noble Gases, Valentini, Paolo and Tump, Patrick A. and Zhang, Chonglin and Schwartzentruber, Thomas E., JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, 27, 226-234 (2013). (DOI: 10.2514/1.T3903) (abstract)

Molecular dynamics simulation of impact response of buckyballs, Xu, Jun and Sun, Yueting and Wang, Binglei and Li, Yibing and Xiang, Yong and Chen, Xi, MECHANICS RESEARCH COMMUNICATIONS, 49, 8-12 (2013). (DOI: 10.1016/j.mechrescom.2013.01.003) (abstract)

Effects of surface heterogeneity of carbon nanotubes in adsorption of colloid nanoparticles studied by means of computer simulations, Panczyk, Tomasz and Rudzinski, Wladyslaw, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 19, 611-618 (2013). (DOI: 10.1007/s10450-013-9484-9) (abstract)

Nanoindentation study of size effects in nickel-graphene nanocomposites, Chang, Shu-Wei and Nair, Arun K. and Buehler, Markus J., PHILOSOPHICAL MAGAZINE LETTERS, 93, 196-203 (2013). (DOI: 10.1080/09500839.2012.759293) (abstract)

A rate theory study of helium bubble formation and retention in Cu-Nb nanocomposites, Dunn, A. Y. and McPhie, M. G. and Capolungo, L. and Martinez, E. and Cherkaoui, M., JOURNAL OF NUCLEAR MATERIALS, 435, 141-152 (2013). (DOI: 10.1016/j.jnucmat.2012.12.041) (abstract)

Multifunctionality and control of the crumpling and unfolding of large-area graphene, Zang, Jianfeng and Ryu, Seunghwa and Pugno, Nicola and Wang, Qiming and Tu, Qing and Buehler, Markus J. and Zhao, Xuanhe, NATURE MATERIALS, 12, 321-325 (2013). (DOI: 10.1038/NMAT3542) (abstract)

Modeling the interface between crystalline silicon and silicon oxide polymorphs, Kovacevic, Goran and Pivac, Branko, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 210, 717-722 (2013). (DOI: 10.1002/pssa.201200447) (abstract)

Mechanical properties of graphene: Effects of layer number, temperature and isotope, Zhang, Y. Y. and Gu, Y. T., COMPUTATIONAL MATERIALS SCIENCE, 71, 197-200 (2013). (DOI: 10.1016/j.commatsci.2013.01.032) (abstract)

Thermal transport in 3D pillared SWCNT-graphene nanostructures, Park, Jungkyu and Prakash, Vikas, JOURNAL OF MATERIALS RESEARCH, 28, 940-951 (2013). (DOI: 10.1557/jmr.2012.395) (abstract)

Correlation Between Probe Shape and Atomic Friction Peaks at Graphite Step Edges, Dong, Yalin and Liu, Xin Z. and Egberts, Philip and Ye, Zhijiang and Carpick, Robert W. and Martini, Ashlie, TRIBOLOGY LETTERS, 50, 49-57 (2013). (DOI: 10.1007/s11249-012-0072-z) (abstract)

The Effect of Atomic-Scale Roughness on the Adhesion of Nanoscale Asperities: A Combined Simulation and Experimental Investigation, Jacobs, Tevis D. B. and Ryan, Kathleen E. and Keating, Pamela L. and Grierson, David S. and Lefever, Joel A. and Turner, Kevin T. and Harrison, Judith A. and Carpick, Robert W., TRIBOLOGY LETTERS, 50, 81-93 (2013). (DOI: 10.1007/s11249-012-0097-3) (abstract)

Nanostructure and surface effects on yield in Cu nanowires, Wu, Z. X. and Zhang, Y. W. and Jhon, M. H. and Greer, J. R. and Srolovitz, D. J., ACTA MATERIALIA, 61, 1831-1842 (2013). (DOI: 10.1016/j.actamat.2012.11.053) (abstract)

Molecular statics and molecular dynamics simulations of the critical stress for motion of a/3 < 1 1 (2)over-bar 0 > screw dislocations in alpha-Ti at low temperatures using a modified embedded atom method potential, Rao, S. I. and Venkateswaran, A. and Letherwood, M. D., ACTA MATERIALIA, 61, 1904-1912 (2013). (DOI: 10.1016/j.actamat.2012.12.011) (abstract)

Quantifying the energetics and length scales of carbon segregation to alpha-Fe symmetric tilt grain boundaries using atomistic simulations, Rhodes, N. R. and Tschopp, M. A. and Solanki, K. N., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/3/035009) (abstract)

A ternary EAM interatomic potential for U-Mo alloys with xenon, Smirnova, D. E. and Kuksin, A. Yu and Starikov, S. V. and Stegailov, V. V. and Insepov, Z. and Rest, J. and Yacout, A. M., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/3/035011) (abstract)

Analysis of force fields and BET theory for polymers of intrinsic microporosity, Hart, Kyle E. and Abbott, Lauren J. and Colina, Coray M., MOLECULAR SIMULATION, 39, 397-404 (2013). (DOI: 10.1080/08927022.2012.733945) (abstract)

Influence of Thrower-Stone-Wales defects on the interfacial properties of carbon nanotube/polypropylene composites by a molecular dynamics approach, Yang, Seunghwa and Yu, Suyoung and Cho, Maenghyo, CARBON, 55, 133-143 (2013). (DOI: 10.1016/j.carbon.2012.12.019) (abstract)

One-dimensional N-2 gas inside single-walled carbon nanotubes, Kramberger, Christian and Thurakitseree, Theerapol and Koh, Heeyuen and Izumi, Yudai and Kinoshita, Toyohiko and Muro, Takayuki and Einarsson, Erik and Maruyama, Shigeo, CARBON, 55, 196-201 (2013). (DOI: 10.1016/j.carbon.2012.12.026) (abstract)

Molecular simulation of interfacial mechanics for solvent exfoliation of graphene from graphite, Fu, Cuili and Yang, Xiaoning, CARBON, 55, 350-360 (2013). (DOI: 10.1016/j.carbon.2012.12.083) (abstract)

Exploiting seeding of random number generators for efficient domain decomposition parallelization of dissipative particle dynamics, Afshar, Y. and Schmid, F. and Pishevar, A. and Worley, S., COMPUTER PHYSICS COMMUNICATIONS, 184, 1119-1128 (2013). (DOI: 10.1016/j.cpc.2012.12.003) (abstract)

ESPResSo++: A modern multiscale simulation package for soft matter systems, Halverson, Jonathan D. and Brandes, Thomas and Lenz, Olaf and Arnold, Axel and Bevc, Stas and Starchenko, Vitaliy and Kremer, Kurt and Stuehn, Torsten and Reith, Dirk, COMPUTER PHYSICS COMMUNICATIONS, 184, 1129-1149 (2013). (DOI: 10.1016/j.cpc.2012.12.004) (abstract)

Temperature and Chirality Dependent Mechanical Properties of Single-Walled Carbon Nanotube, Liu, Z. H. and Dong, Z. L., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10, 914-918 (2013). (DOI: 10.1166/jctn.2013.2789) (abstract)

Reduction of the allotropic transition temperature in nanocrystalline zirconium: Predicted by modified equation of state (MEOS) method and molecular dynamics simulation, Salati, Amin and Mokhtari, Esmail and Panjepour, Masoud and Aryanpour, Gholamreza, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 74, 584-589 (2013). (DOI: 10.1016/j.jpcs.2012.12.009) (abstract)

Size- and temperature-dependent piezoelectric properties of gallium nitride nanowires, Zhang, Jin and Wang, Chengyuan and Chowdhury, Rajib and Adhikari, Sondipon, SCRIPTA MATERIALIA, 68, 627-630 (2013). (DOI: 10.1016/j.scriptamat.2012.12.022) (abstract)

Analysis of PFPE lubricating film in NEMS application via molecular dynamics simulation, Dai, L. and Satyanarayana, N. and Sinha, Sujeet K. and Tan, V. B. C., TRIBOLOGY INTERNATIONAL, 60, 53-57 (2013). (DOI: 10.1016/j.triboint.2012.10.021) (abstract)

A molecular dynamics study on the orientation, size, and dislocation confinement effects on the plastic deformation of Al nanopillars, Xu, S. and Guo, Y. F. and Ngan, A. H. W., INTERNATIONAL JOURNAL OF PLASTICITY, 43, 116-127 (2013). (DOI: 10.1016/j.ijplas.2012.11.002) (abstract)

Molecular dynamics simulations for thermal transport behavior of InAs nanotubes: A role of symmetry, Yi, Suin and Kim, In and Pascal, Tod A. and Jung, Yousung, COMPUTATIONAL MATERIALS SCIENCE, 70, 8-12 (2013). (DOI: 10.1016/j.commatsci.2012.12.024) (abstract)

Atomistic modeling of the interaction between matrix dislocation and interfacial misfit dislocation networks in Ni-based single crystal superalloy, Zhu, Yaxin and Li, Zhenhuan and Huang, Minsheng, COMPUTATIONAL MATERIALS SCIENCE, 70, 178-186 (2013). (DOI: 10.1016/j.commatsci.2012.10.037) (abstract)

Mesoscopic simulation of fluid flow in periodically grooved microchannels, Kasiteropoulou, D. and Karakasidis, T. E. and Liakopoulos, A., COMPUTERS \& FLUIDS, 74, 91-101 (2013). (DOI: 10.1016/j.compfluid.2013.01.010) (abstract)

Thermal properties of fluorinated graphene, Singh, Sandeep Kumar and Srinivasan, S. Goverapet and Neek-Amal, M. and Costamagna, S. and van Duin, Adri C. T. and Peeters, F. M., PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.104114) (abstract)

Analysis of boundary slip in a flow with an oscillating wall, Thalakkottor, Joseph John and Mohseni, Kamran, PHYSICAL REVIEW E, 87, (2013). (DOI: 10.1103/PhysRevE.87.033018) (abstract)

Viscosity of Nanoconfined Water between Hydroxyl Basal Surfaces of Kaolinite: Classical Simulation Results, Haria, Neil R. and Grest, Gary S. and Lorenz, Christian D., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 6096-6104 (2013). (DOI: 10.1021/jp312181u) (abstract)

Dynamic heterogeneities above and below the mode-coupling temperature: Evidence of a dynamic crossover, Flenner, Elijah and Szamel, Grzegorz, JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4773321) (abstract)

A small subset of normal modes mimics the properties of dynamical heterogeneity in a model supercooled liquid, Hocky, Glen M. and Reichman, David R., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4790799) (abstract)

Non-monotonic size dependence of diffusion and levitation effect: A mode-coupling theory analysis, Nandi, Manoj Kumar and Banerjee, Atreyee and Bhattacharyya, Sarika Maitra, JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4796232) (abstract)

Evolution of collective motion in a model glass-forming liquid during physical aging, Shavit, Amit and Douglas, Jack F. and Riggleman, Robert A., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4775781) (abstract)

Shear modulus of simulated glass-forming model systems: Effects of boundary condition, temperature, and sampling time, Wittmer, J. P. and Xu, H. and Polinska, P. and Weysser, F. and Baschnagel, J., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4790137) (abstract)

String-like cooperative motion in homogeneous melting, Zhang, Hao and Khalkhali, Mohammad and Liu, Qingxia and Douglas, Jack F., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4769267) (abstract)

Distinguishing Single DNA Nucleotides Based on Their Times of Flight Through Nanoslits: A Molecular Dynamics Simulation Study, Novak, Brian R. and Moldovan, Dorel and Nikitopoulos, Dimitris E. and Soper, Steven A., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3271-3279 (2013). (DOI: 10.1021/jp309486c) (abstract)

Scaling relation for thermal ripples in single and multilayer graphene, Singh, Arunima K. and Hennig, Richard G., PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.094112) (abstract)

Mechanistic studies of high temperature friction reduction in silver tantalate, Gao, H. and Stone, D. S. and Mohseni, H. and Aouadi, S. M. and Scharf, T. W. and Martini, A., APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4798555) (abstract)

Mechanical oscillation of kinked silicon nanowires: A natural nanoscale spring, Jiang, Jin-Wu and Rabczuk, Timon, APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4799029) (abstract)

Defect annihilation at grain boundaries in alpha-Fe, Chen, Di and Wang, Jing and Chen, Tianyi and Shao, Lin, SCIENTIFIC REPORTS, 3, (2013). (DOI: 10.1038/srep01450) (abstract)

On the Origin of the Enhanced Supercapacitor Performance of Nitrogen-Doped Graphene, Paek, Eunsu and Pak, Alexander J. and Kweon, Kyoung E. and Hwang, Gyeong S., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 5610-5616 (2013). (DOI: 10.1021/jp312490q) (abstract)

Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions, French, William R. and Iacovella, Christopher R. and Rungger, Ivan and Souza, Amaury Melo and Sanvito, Stefano and Cummings, Peter T., JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 887-891 (2013). (DOI: 10.1021/jz4001104) (abstract)

A theoretical study of the optical properties of nanostructured TiO2, Fuertes, Valeria C. and Negre, Christian F. A. and Belen Oviedo, M. and Bonafe, Franco P. and Oliva, Fabiana Y. and Sanchez, Cristian G., JOURNAL OF PHYSICS-CONDENSED MATTER, 25, (2013). (DOI: 10.1088/0953-8984/25/11/115304) (abstract)

Effects of pulling forces, osmotic pressure, condensing agents and viscosity on the thermodynamics and kinetics of DNA ejection from bacteriophages to bacterial cells: a computational study, Petrov, Anton S. and Douglas, Scott S. and Harvey, Stephen C., JOURNAL OF PHYSICS-CONDENSED MATTER, 25, (2013). (DOI: 10.1088/0953-8984/25/11/115101) (abstract)

Modeling Sorption and Diffusion of Organic Sorbate in Hexadecyltrimethylammonium-Modified Clay Nanopores - A Molecular Dynamics Simulation Study, Zhao, Qian and Burns, Susan E., ENVIRONMENTAL SCIENCE \& TECHNOLOGY, 47, 2769-2776 (2013). (DOI: 10.1021/es3045482) (abstract)

Solvent-driven symmetry of self-assembled nanocrystal superlatticesA computational study, Kaushik, Ananth P. and Clancy, Paulette, JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 523-532 (2013). (DOI: 10.1002/jcc.23152) (abstract)

Coupling MD particles to a lattice-Boltzmann fluid through the use of conservative forces, Mackay, F. E. and Denniston, C., JOURNAL OF COMPUTATIONAL PHYSICS, 237, 289-298 (2013). (DOI: 10.1016/j.jcp.2012.11.038) (abstract)

Orientation transition of nanorods induced by polymer brushes, Zhang, Dong and Cheng, Jun and Jiang, Yangwei and Wen, Xiaohui and Zhang, Linxi, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 51, 392-402 (2013). (DOI: 10.1002/polb.23224) (abstract)

Recovering the reptation dynamics of polymer melts in dissipative particle dynamics simulations via slip-springs, Langeloth, Michael and Masubuchi, Yuichi and Boehm, Michael C. and Mueller-Plathe, Florian, JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4794156) (abstract)

Effects of irradiation on the mechanical behavior of twined SiC nanowires, Jin, Enze and Niu, Li-Sha and Lin, Enqiang and Duan, Zheng, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4795162) (abstract)

Equilibrium molecular dynamics simulations for the thermal conductivity of Si/Ge nanocomposites, Li, Xiaobo and Yang, Ronggui, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4794815) (abstract)

Shape memory metamaterials with tunable thermo-mechanical response via hetero-epitaxial integration: A molecular dynamics study, Vishnu, Karthik Guda and Strachan, Alejandro, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4794819) (abstract)

Theoretical Study of sp(2)-sp(3) Hybridized Carbon Network for Li-ion Battery Anode, Wen, Y. W. and Liu, Xiao and Duan, Xianbao and Cho, Kyeongjae and Chen, Rong and Shan, Bin, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4951-4956 (2013). (DOI: 10.1021/jp3118902) (abstract)

Is the Calcite-Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data, Fenter, Paul and Kerisit, Sebastien and Raiteri, Paolo and Gale, Julian D., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 5028-5042 (2013). (DOI: 10.1021/jp310943s) (abstract)

An n-body potential for a Zr-Nb system based on the embedded-atom method, Lin, De-Ye and Swang, S. and Peng, D. L. and Li, M. and Hui, X. D., JOURNAL OF PHYSICS-CONDENSED MATTER, 25, (2013). (DOI: 10.1088/0953-8984/25/10/105404) (abstract)

Effective Fluid Front of the Moving Meniscus in Capillary, Chen, Chen and Lu, Kangjie and Zhuang, Lin and Li, Xuefeng and Dong, Jinfeng and Lu, Juntao, LANGMUIR, 29, 3269-3273 (2013). (DOI: 10.1021/la304598h) (abstract)

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic, Limmer, David T. and Willard, Adam P. and Madden, Paul and Chandler, David, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 4200-4205 (2013). (DOI: 10.1073/pnas.1301596110) (abstract)

Modulated SiC nanowires: Molecular dynamics study of their thermal properties, Termentzidis, Konstantinos and Barreteau, Thibaut and Ni, Yuxiang and Merabia, Samy and Zianni, Xanthippi and Chalopin, Yann and Chantrenne, Patrice and Volz, Sebastian, PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.125410) (abstract)

Smoothing metallic glasses without introducing crystallization by gas cluster ion beam, Shao, Lin and Chen, Di and Myers, Michael and Wang, Jing and Tilakaratne, Buddhi and Wijesundera, Dharshana and Chu, Wei-Kan and Xie, Guoqiang and Zare, Arezoo and Lucca, Don A., APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4794540) (abstract)

Pathway and energetics of xenon migration in uranium dioxide, Thompson, Alexander E. and Wolverton, C., PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.104105) (abstract)

Giant Slip at Liquid-Liquid Interfaces Using Hydrophobic Ball Bearings, Ehlinger, Quentin and Joly, Laurent and Pierre-Louis, Olivier, PHYSICAL REVIEW LETTERS, 110, (2013). (DOI: 10.1103/PhysRevLett.110.104504) (abstract)

The mechanical properties of three types of carbon allotropes, Zhao, Junhua and Wei, Ning and Fan, Zhezhong and Jiang, Jin-Wu and Rabczuk, Timon, NANOTECHNOLOGY, 24, (2013). (DOI: 10.1088/0957-4484/24/9/095702) (abstract)

Simulation and modeling of the electronic structure of GaAs damage clusters, Moussa, Jonathan E. and Foiles, Stephen M. and Schultz, Peter A., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4794164) (abstract)

Plasticity of Cu nanoparticles: Dislocation-dendrite-induced strain hardening and a limit for displacive plasticity, Tolvanen, Antti and Albe, Karsten, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 4, 173-179 (2013). (DOI: 10.3762/bjnano.4.17) (abstract)

Self-assembly of cyclic rod-coil diblock copolymers, He, Linli and Chen, Zenglei and Zhang, Ruifen and Zhang, Linxi and Jiang, Zhouting, JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4793406) (abstract)

Dynamics at a Janus Interface, von Domaros, Michael and Bratko, Dusan and Kirchner, Barbara and Luzar, Alenka, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4561-4567 (2013). (DOI: 10.1021/jp3111259) (abstract)

The Interesting Influence of Nanosprings on the Viscoelasticity of Elastomeric Polymer Materials: Simulation and Experiment, Liu, Jun and Lu, Yong-Lai and Tian, Ming and Li, Fen and Shen, Jianxiang and Gao, Yangyang and Zhang, Liqun, ADVANCED FUNCTIONAL MATERIALS, 23, 1156-1163 (2013). (DOI: 10.1002/adfm.201201438) (abstract)

Molecular modeling of EPON-862/graphite composites: Interfacial characteristics for multiple crosslink densities, Hadden, C. M. and Jensen, B. D. and Bandyopadhyay, A. and Odegard, G. M. and Koo, A. and Liang, R., COMPOSITES SCIENCE AND TECHNOLOGY, 76, 92-99 (2013). (DOI: 10.1016/j.compscitech.2013.01.002) (abstract)

On the plasticity event in metallic glass, Liu, Weidong and Ruan, Haihui and Zhang, Liangchi, PHILOSOPHICAL MAGAZINE LETTERS, 93, 158-165 (2013). (DOI: 10.1080/09500839.2012.755270) (abstract)

Molecular dynamics simulation of latent track formation in alpha-quartz, Lan Chun-E and Xue Jian-Ming and Wang Yu-Gang and Zhang Yan-Wen, CHINESE PHYSICS C, 37, (2013). (DOI: 10.1088/1674-1137/37/3/038201) (abstract)

The Experimental Evaluation and Molecular Dynamics Simulation of a Heat-Enhanced Transdermal Delivery System, Otto, Daniel P. and de Villiers, Melgardt M., AAPS PHARMSCITECH, 14, 111-120 (2013). (DOI: 10.1208/s12249-012-9900-6) (abstract)

A hydrothermal anvil made of graphene nanobubbles on diamond, Lim, Candy Haley Yi Xuan and Sorkin, Anastassia and Bao, Qiaoliang and Li, Ang and Zhang, Kai and Nesladek, Milos and Loh, Kian Ping, NATURE COMMUNICATIONS, 4, (2013). (DOI: 10.1038/ncomms2579) (abstract)

Diffusion transport of nanoparticles at nanochannel boundaries, Mahadevan, T. S. and Milosevic, M. and Kojic, M. and Hussain, F. and Kojic, N. and Serda, R. and Ferrari, M. and Ziemys, A., JOURNAL OF NANOPARTICLE RESEARCH, 15, (2013). (DOI: 10.1007/s11051-013-1477-9) (abstract)

Polymatic: a generalized simulated polymerization algorithm for amorphous polymers, Abbott, Lauren J. and Hart, Kyle E. and Colina, Coray M., THEORETICAL CHEMISTRY ACCOUNTS, 132, (2013). (DOI: 10.1007/s00214-013-1334-z) (abstract)

Analysis of local properties during a scratch test on a polymeric surface using molecular dynamics simulations, Solar, M. and Meyer, H. and Gauthier, C., EUROPEAN PHYSICAL JOURNAL E, 36, (2013). (DOI: 10.1140/epje/i2013-13029-8) (abstract)

Deformation behavior and mechanical properties of amyloid protein nanowires, Solar, Max and Buehler, Markus J., JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 19, 43-49 (2013). (DOI: 10.1016/j.jmbbm.2012.10.007) (abstract)

Molecular dynamics simulation of the critical and subcritical nuclei during solidification of nickel melt, Jian Zeng-Yun and Gao A-Hong and Chang Fang-E and Tang Bo-Bo and Zhang Long and Li Na, ACTA PHYSICA SINICA, 62, (2013). (DOI: 10.7498/aps.62.056102) (abstract)

iBIOMES: Managing and Sharing Biomolecular Simulation Data in a Distributed Environment, Thibault, Julien C. and Facelli, Julio C. and Cheatham, III, Thomas E., JOURNAL OF CHEMICAL INFORMATION AND MODELING, 53, 726-736 (2013). (DOI: 10.1021/ci300524j) (abstract)

Atomistic calculations of mechanical properties of Ni-Ti-C metallic glass systems, Chun, Jinsung and Lee, Byeongchan, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 27, 775-781 (2013). (DOI: 10.1007/s12206-013-0131-x) (abstract)

Colocalization of Coregulated Genes: A Steered Molecular Dynamics Study of Human Chromosome 19, Di Stefano, Marco and Rosa, Angelo and Belcastro, Vincenzo and di Bernardo, Diego and Micheletti, Cristian, PLOS COMPUTATIONAL BIOLOGY, 9, (2013). (DOI: 10.1371/journal.pcbi.1003019) (abstract)

Atomistic modeling of lattice relaxation in metallic nanocrystals, Gelisio, L. and Beyerlein, K. R. and Scardi, P., THIN SOLID FILMS, 530, 35-39 (2013). (DOI: 10.1016/j.tsf.2012.07.063) (abstract)

Atomistic interpretation of microstrain in diffraction line profile analysis, Leonardi, Alberto and Leoni, Matteo and Scardi, Paolo, THIN SOLID FILMS, 530, 40-43 (2013). (DOI: 10.1016/j.tsf.2012.05.037) (abstract)

Atomistic Simulations Predict a Surprising Variety of Morphologies in Precise Ionomers, Bolintineanu, Dan S. and Stevens, Mark J. and Frischknecht, Amalie L., ACS MACRO LETTERS, 2, 206-210 (2013). (DOI: 10.1021/mz300611n) (abstract)

MagiC: Software Package for Multiscale Modeling, Mirzoev, Alexander and Lyubartsev, Alexander P., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1512-1520 (2013). (DOI: 10.1021/ct301019v) (abstract)

Toward Fully in Silico Melting Point Prediction Using Molecular Simulations, Zhang, Yong and Maginn, Edward J., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1592-1599 (2013). (DOI: 10.1021/ct301095j) (abstract)

Nonequilibrium Molecular Simulations of New Ionic Lubricants at Metallic Surfaces: Prediction of the Friction, Mendonca, Ana C. F. and Padua, Agilio A. H. and Malfreyt, Patrice, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1600-1610 (2013). (DOI: 10.1021/ct3008827) (abstract)

The mechanical response of core-shell structures for nanoporous metallic materials, Abdolrahim, Niaz and Bahr, David F. and Revard, Benjamin and Reilly, Cassandra and Ye, Jia and Balk, T. John and Zbib, Hussein M., PHILOSOPHICAL MAGAZINE, 93, 736-748 (2013). (DOI: 10.1080/14786435.2012.731528) (abstract)

The effect of crystal orientation on the stochastic behavior of dislocation nucleation and multiplication during nanoindentation, Salehinia, I. and Lawrence, S. K. and Bahr, D. F., ACTA MATERIALIA, 61, 1421-1431 (2013). (DOI: 10.1016/j.actamat.2012.11.019) (abstract)

Behavior of Vacancies and Interstitials at Semicoherent Interfaces, Kolluri, Kedarnath and Demkowicz, Michael J. and Hoagland, Richard G. and Liu, Xiang-Yang, JOM, 65, 374-381 (2013). (DOI: 10.1007/s11837-012-0540-9) (abstract)

Nanoscale Plasticity at Grain Boundaries in Face-centered Cubic Copper Under Shock Loading, Fensin, S. J. and Brandl, C. and Cerreta, E. K. and Gray, G. T. and Germann, T. C. and Valone, S. M., JOM, 65, 410-418 (2013). (DOI: 10.1007/s11837-012-0546-3) (abstract)

Molecular dynamics simulation of deuterium trapping and bubble formation in tungsten, Yang, Xue and Hassanein, Ahmed, JOURNAL OF NUCLEAR MATERIALS, 434, 1-6 (2013). (DOI: 10.1016/j.jnucmat.2012.10.045) (abstract)

Investigation of structure and composition control over active dissolution of Fe-Tc binary metallic waste forms by off-lattice kinetic Monte Carlo simulation, Taylor, Christopher D. and Liu, Xiang-Yang, JOURNAL OF NUCLEAR MATERIALS, 434, 382-388 (2013). (DOI: 10.1016/j.jnucmat.2012.11.039) (abstract)

Hydrogen behaviors in molybdenum and tungsten and a generic vacancy trapping mechanism for H bubble formation, Sun, Lu and Jin, Shuo and Li, Xiao-Chun and Zhang, Ying and Lu, Guang-Hong, JOURNAL OF NUCLEAR MATERIALS, 434, 395-401 (2013). (DOI: 10.1016/j.jnucmat.2012.12.008) (abstract)

Study of the Spreading of Perfluoropolyether Lubricants on a Diamond-Like Carbon Film, Nath, S. K. Deb and Wong, C. H. and Sorkin, V. and Sha, Z. D. and Zhang, Y. W. and Kim, S. G., TRIBOLOGY TRANSACTIONS, 56, 255-267 (2013). (DOI: 10.1080/10402004.2012.740771) (abstract)

Effect of Substrate Temperature on the Growth and Microstructure of ZnO Film, Liu Yong-Li and Liu Huan and Li Wei and Zhao Qian and Qi Yang, ACTA PHYSICO-CHIMICA SINICA, 29, 631-638 (2013). (DOI: 10.3866/PKU.WHXB201212122) (abstract)

Effect of varying the 1-4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model, Ye, Xianggui and Cui, Shengting and de Almeida, Valmor F. and Khomami, Bamin, JOURNAL OF MOLECULAR MODELING, 19, 1251-1258 (2013). (DOI: 10.1007/s00894-012-1651-5) (abstract)

Biophysical and Ultrastructural Characterization of Adeno-Associated Virus Capsid Uncoating and Genome Release, Horowitz, Eric D. and Rahman, K. Shefaet and Bower, Brian D. and Dismuke, David J. and Falvo, Michael R. and Griffith, Jack D. and Harvey, Stephen C. and Asokan, Aravind, JOURNAL OF VIROLOGY, 87, 2994-3002 (2013). (DOI: 10.1128/JVI.03017-12) (abstract)

Atomistic analysis of Ge on amorphous SiO2 using an empirical interatomic potential, Chuang, Claire Y. and Li, Qiming and Leonhardt, Darin and Han, Sang M. and Sinno, Talid, SURFACE SCIENCE, 609, 221-229 (2013). (DOI: 10.1016/j.susc.2012.12.013) (abstract)

Thermal conductivity enhancement of paraffins by increasing the alignment of molecules through adding CNT/graphene, Babaei, Hasan and Keblinski, Pawel and Khodadadi, J. M., INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 58, 209-216 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2012.11.013) (abstract)

Calculation of thermo-physical properties of Poiseuille flow in a nano-channel, Prabha, Sooraj K. and Sathian, Sarith P., INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 58, 217-223 (2013). (DOI: 10.1016/j.ijheatmasstransfer.2012.11.004) (abstract)

Coalescence of parallel finite length single-walled carbon nanotubes by heat treatment, Yang, Xueming and Qiao, Fangwei and Zhu, Xiaoxun and Zhang, Pu and Chen, Dongci and To, Albert C., JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 74, 436-440 (2013). (DOI: 10.1016/j.jpcs.2012.11.006) (abstract)

Intergranular embrittlement of iron by phosphorus segregation: an atomistic simulation, Ko, Won-Seok and Jeon, Jong Bae and Lee, Chang-Hoon and Lee, Jae-Kon and Lee, Byeong-Joo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/2/025012) (abstract)

Relations between roughness, temperature and dry sliding friction at the atomic scale, Spijker, Peter and Anciaux, Guillaume and Molinari, Jean-Francois, TRIBOLOGY INTERNATIONAL, 59, 222-229 (2013). (DOI: 10.1016/j.triboint.2012.02.009) (abstract)

Single-edge crack growth in graphene sheets under tension, Minh-Quy Le and Batra, Romesh C., COMPUTATIONAL MATERIALS SCIENCE, 69, 381-388 (2013). (DOI: 10.1016/j.commatsci.2012.11.057) (abstract)

On molecular statics and surface-enhanced continuum modeling of nano-structures, Davydov, D. and Javili, A. and Steinmann, P., COMPUTATIONAL MATERIALS SCIENCE, 69, 510-519 (2013). (DOI: 10.1016/j.commatsci.2012.11.053) (abstract)

Induced anisotropy of chiral carbon nanotubes under combined tension-twisting, Faria, B. and Silvestre, N. and Canongia Lopes, J. N., MECHANICS OF MATERIALS, 58, 97-109 (2013). (DOI: 10.1016/j.mechmat.2012.11.004) (abstract)

Coupling effects of stress and ion irradiation on the mechanical behaviors of copper nanowires, Yang ZhenYu and Jiao FeiFei and Lu ZiXing and Wang ZhiQiao, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 56, 498-505 (2013). (DOI: 10.1007/s11433-013-5008-6) (abstract)

Surface tension model for surfactant solutions at the critical micelle concentration, Burlatsky, Sergei F. and Atrazhev, Vadim V. and Dmitriev, Dmitry V. and Sultanov, Vadim I. and Timokhina, Elena N. and Ugolkova, Elena A. and Tulyani, Sonia and Vincitore, Antonio, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 393, 151-160 (2013). (DOI: 10.1016/j.jcis.2012.10.020) (abstract)

Atomistic Investigation of the Role of Grain Boundary Structure on Hydrogen Segregation and Embrittlement in alpha-Fe, Solanki, Kiran N. and Tschopp, Mark A. and Bhatia, Mehul A. and Rhodes, Nathan R., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 1365-1375 (2013). (DOI: 10.1007/s11661-012-1430-z) (abstract)

Strain field of interstitial hydrogen atom in body-centered cubic iron and its effect on hydrogen-dislocation interaction, Wang, Shuai and Takahashi, Keisuke and Hashimoto, Naoyuki and Isobe, Shigehito and Ohnuki, Somei, SCRIPTA MATERIALIA, 68, 249-252 (2013). (DOI: 10.1016/j.scriptamat.2012.10.026) (abstract)

Atomistic Modeling of the Electrode-Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring, Jorn, Ryan and Kumar, Revati and Abraham, Daniel P. and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3747-3761 (2013). (DOI: 10.1021/jp3102282) (abstract)

Interaction between Mechanical Wave and Nanoporous Energy Absorption System, Liu, Hailong and Cao, Guoxin, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4245-4252 (2013). (DOI: 10.1021/jp310028x) (abstract)

A proof for insignificant effect of Brownian motion-induced micro-convection on thermal conductivity of nanofluids by utilizing molecular dynamics simulations, Babaei, Hasan and Keblinski, Pawel and Khodadadi, J. M., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4791705) (abstract)

Shuffle-glide dislocation transformation in Si, Li, Z. and Picu, R. C., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4793635) (abstract)

Moisture-assisted cracking and atomistic crack path meandering in oxidized hydrogenated amorphous silicon carbide films, Matsuda, Yusuke and King, Sean W. and Oliver, Mark and Dauskardt, Reinhold H., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4792212) (abstract)

Ultralow thermal conductivity in Si/GexSi1-x core-shell nanowires, Xie, Guofeng and Li, Baohua and Yang, Liwen and Cao, Juexian and Guo, Zhixin and Tang, Minghua and Zhong, Jianxin, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4792727) (abstract)

Multiscale homogenization modeling for thermal transport properties of polymer nanocomposites with Kapitza thermal resistance, Shin, Hyunseong and Yang, Seunghwa and Chang, Seongmin and Yu, Suyoung and Cho, Maenghyo, POLYMER, 54, 1543-1554 (2013). (DOI: 10.1016/j.polymer.2013.01.020) (abstract)

Post-shock relaxation in crystalline nitromethane, Rivera-Rivera, Luis A. and Sewell, Thomas D. and Thompson, Donald L., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4792438) (abstract)

Thermostats and thermostat strategies for molecular dynamics simulations of nanofluidics, Yong, Xin and Zhang, Lucy T., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4792202) (abstract)

Molecular Dynamics Simulations of Polymer Welding: Strength from Interfacial Entanglements, Ge, Ting and Pierce, Flint and Perahia, Dvora and Grest, Gary S. and Robbins, Mark O., PHYSICAL REVIEW LETTERS, 110, (2013). (DOI: 10.1103/PhysRevLett.110.098301) (abstract)

Solid-Liquid Interfacial Premelting, Yang, Yang and Asta, Mark and Laird, Brian B., PHYSICAL REVIEW LETTERS, 110, (2013). (DOI: 10.1103/PhysRevLett.110.096102) (abstract)

Spiral graphone and one-sided fluorographene nanoribbons, Neek-Amal, M. and Beheshtian, J. and Shayeganfar, F. and Singh, S. K. and Los, J. H. and Peeters, F. M., PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.075448) (abstract)

Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W, Cereceda, D. and Stukowski, A. and Gilbert, M. R. and Queyreau, S. and Ventelon, Lisa and Marinica, M-C and Perlado, J. M. and Marian, J., JOURNAL OF PHYSICS-CONDENSED MATTER, 25, (2013). (DOI: 10.1088/0953-8984/25/8/085702) (abstract)

Strong correlation of atomic thermal motion in the first coordination shell of a Cu-Zr metallic glass, Zhang, Y. and Mattern, N. and Eckert, J., APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4792752) (abstract)

Theory and simulation of the diffusion of kinks on dislocations in bcc metals, Swinburne, T. D. and Dudarev, S. L. and Fitzgerald, S. P. and Gilbert, M. R. and Sutton, A. P., PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.064108) (abstract)

Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field, Naserifar, Saber and Liu, Lianchi and Goddard, III, William A. and Tsotsis, Theodore T. and Sahimi, Muhammad, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3308-3319 (2013). (DOI: 10.1021/jp3078002) (abstract)

Structure, Dynamics, and Phase Behavior of Water in TiO2 Nanopores, Gonzalez Solveyra, Estefania and de la Llave, Ezequiel and Molinero, Valeria and Soler-Illia, Galo J. A. A. and Scherlis, Damian A., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3330-3342 (2013). (DOI: 10.1021/jp307900q) (abstract)

Scale-and shape-dependent transport property of nanoporous materials, Hyun, Sangil and Koo, Eunhae, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4790570) (abstract)

Effects of suboxide layers on the electronic properties of Si(100)/SiO2 interfaces: Atomistic multi-scale approach, Kim, Byung-Hyun and Kim, Gyubong and Park, Kihoon and Shin, Mincheol and Chung, Yong-Chae and Lee, Kwang-Ryeol, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4791706) (abstract)

Investigation of direct and indirect phonon-mediated bond excitation in alpha-RDX, Kraczek, B. and Chung, P. W., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4790637) (abstract)

Hydrogenation enabled scrolling of graphene, Zhu, Shuze and Li, Teng, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, (2013). (DOI: 10.1088/0022-3727/46/7/075301) (abstract)

Nanoindentation models and Young's modulus of monolayer graphene: A molecular dynamics study, Tan, Xinjun and Wu, Jian and Zhang, Kaiwang and Peng, Xiangyang and Sun, Lizhong and Zhong, Jianxin, APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4793191) (abstract)

Why does the second peak of pair correlation functions split in quasi-two-dimensional disordered films?, Zhang, K. and Li, H. and Li, L. and Bian, X. F., APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4793187) (abstract)

Frontiers in High-Performance, Large-Scale Molecular Dynamics. 35 Years of Molecular-Dynamics Simulations of Biological Systems, Cai Wensheng and Chipot, Christophe, ACTA CHIMICA SINICA, 71, 159-168 (2013). (DOI: 10.6023/A12110930) (abstract)

Gas sorption properties of zwitterion-functionalized carbon nanotubes, Surapathi, Anil and Chen, Hang-yan and Marand, Eva and Johnson, J. Karl and Sedlakova, Zdenka, JOURNAL OF MEMBRANE SCIENCE, 429, 88-94 (2013). (DOI: 10.1016/j.memsci.2012.11.021) (abstract)

Understanding structure and transport characteristics in hydrated sulfonated poly(ether ether ketone)-sulfonated poly(ether sulfone) blend membranes using molecular dynamics simulations, Bahlakeh, Ghasem and Nikazar, Manouchehr and Hasani-Sadrabadi, Mohammad Mahdi, JOURNAL OF MEMBRANE SCIENCE, 429, 384-395 (2013). (DOI: 10.1016/j.memsci.2012.11.033) (abstract)

The surface structure of alpha-uranophane and its interaction with Eu(III) - An integrated computational and fluorescence spectroscopy study, Kuta, Jadwiga and Wang, Zheming and Wisuri, Katy and Wander, Matthew C. F. and Wall, Nathalie A. and Clark, Aurora E., GEOCHIMICA ET COSMOCHIMICA ACTA, 103, 184-196 (2013). (DOI: 10.1016/j.gca.2012.10.056) (abstract)

Molecular dynamics simulations of evaporation-induced nanoparticle assembly, Cheng, Shengfeng and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4789807) (abstract)

Characteristics of thermal conductivity in classical water models, Sirk, Timothy W. and Moore, Stan and Brown, Eugene F., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4789961) (abstract)

Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90, Gee, Jason A. and Chung, Jaeyub and Nair, Sankar and Sholl, David S., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3169-3176 (2013). (DOI: 10.1021/jp312489w) (abstract)

Interfacial thermal conductance limit and thermal rectification across vertical carbon nanotube/graphene nanoribbon-silicon interfaces, Vallabhaneni, Ajit K. and Qiu, Bo and Hu, Jiuning and Chen, Yong P. and Roy, Ajit K. and Ruan, Xiulin, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4790367) (abstract)

Shock response of a model structured nanofoam of Cu, Zhao, F. P. and An, Q. and Li, B. and Wu, H. A. and Goddard, III, W. A. and Luo, S. N., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4791758) (abstract)

A comparative study of two molecular mechanics models based on harmonic potentials, Zhao, Junhua and Wang, Lifeng and Jiang, Jin-Wu and Wang, Zhengzhong and Guo, Wanlin and Rabczuk, Timon, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4791579) (abstract)

Nodal effects in alpha-iron dislocation mobility in the presence of helium bubbles, Kumar, N. Naveen and Martinez, E. and Dutta, B. K. and Dey, G. K. and Caro, A., PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.054106) (abstract)

"Raindrop" Coalescence of Polymer Chains during Coil-Globule Transition, Lappala, Anna and Terentjev, Eugene M., MACROMOLECULES, 46, 1239-1247 (2013). (DOI: 10.1021/ma302364f) (abstract)

Semianalytical Mean-Field Model for Starlike Polymer Brushes in Good Solvent, Merlitz, Holger and Cui, Wei and Wu, Chen-Xu and Sommer, Jens-Uwe, MACROMOLECULES, 46, 1248-1252 (2013). (DOI: 10.1021/ma302417j) (abstract)

Molecular dynamics analysis of lattice site dependent oxygen ion diffusion in YBa2Cu3O7-delta: Exposing the origin of anisotropic oxygen diffusivity, Liu, Chong and Zhang, Jun and Wang, Lianhong and Shu, Yonghua and Fan, Jing, SOLID STATE IONICS, 232, 123-128 (2013). (DOI: 10.1016/j.ssi.2012.11.022) (abstract)

The Role of Amino Acid Sequence in the Self-Association of Therapeutic Monoclonal Antibodies: Insights from Coarse-Grained Modeling, Chaudhri, Anuj and Zarraga, Isidro E. and Yadav, Sandeep and Patapoff, Thomas W. and Shire, Steven J. and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1269-1279 (2013). (DOI: 10.1021/jp3108396) (abstract)

Effects of Water Concentration on the Structural and Diffusion Properties of Imidazolium-Based Ionic Liquid-Water Mixtures, Niazi, Amir A. and Rabideau, Brooks D. and Ismail, Ahmed E., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1378-1388 (2013). (DOI: 10.1021/jp3080496) (abstract)

Water Evaporation: A Transition Path Sampling Study, Varilly, Patrick and Chandler, David, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1419-1428 (2013). (DOI: 10.1021/jp310070y) (abstract)

Mechanics of self-folding of single-layer graphene, Meng, Xianhong and Li, Ming and Kang, Zhan and Zhang, Xiaopeng and Xiao, Jianliang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, (2013). (DOI: 10.1088/0022-3727/46/5/055308) (abstract)

Simple pair-wise interactions for hybrid Monte Carlo-molecular dynamics simulations of titania/yttria-doped iron, Hammond, Karl D. and Voigt, Hyon-Jee Lee and Marus, Lauren A. and Juslin, Niklas and Wirth, Brian D., JOURNAL OF PHYSICS-CONDENSED MATTER, 25, (2013). (DOI: 10.1088/0953-8984/25/5/055402) (abstract)

Influence of Surface Chemistry and Charge on Mineral-RNA Interactions, Swadling, Jacob B. and Suter, James L. and Greenwell, H. Christopher and Coveney, Peter V., LANGMUIR, 29, 1573-1583 (2013). (DOI: 10.1021/la303352g) (abstract)

Comparison of two simulation methods to compute solvation free energies and partition coefficients, Yang, Li and Ahmed, Alauddin and Sandler, Stanley I., JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 284-293 (2013). (DOI: 10.1002/jcc.23127) (abstract)

Oxidation induced softening in Al nanowires, Sen, Fatih G. and Qi, Yue and van Duin, Adri C. T. and Alpas, Ahmet T., APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4790181) (abstract)

Structural evolution in bulk metallic glass under high-temperature tension, Wang, X. D. and Lou, H. B. and Bednarcik, J. and Franz, H. and Sheng, H. W. and Cao, Q. P. and Jiang, J. Z., APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4790393) (abstract)

A Molecular Dynamics Simulation Study on the Initial Stage of Si(001) Oxidation Under Biaxial Strain, Cao, Haining and Pamungkas, Mauludi Ariesto and Kim, Byung-Hyun and Lee, Kwang-Ryeol, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 13, 1074-1077 (2013). (DOI: 10.1166/jnn.2013.6120) (abstract)

Velocity-dependent Nanoscratching of Amorphous Polystyrene, Du, Kai and Tang, Yongjian and Zhang, Junjie and Xu, Fangda and Yan, Yongda and Sun, Tao, CURRENT NANOSCIENCE, 9, 153-158 (2013). (DOI: ) (abstract)

Parallel and distributed computing in problems of supercomputer simulation of molecular liquids by the Monte Carlo method, Teplukhin, A. V., JOURNAL OF STRUCTURAL CHEMISTRY, 54, 65-74 (2013). (DOI: 10.1134/S0022476613010095) (abstract)

The mixing of cohesive granular materials featuring a large size range in the absence of gravity, Aarons, Lee R. and Balachandar, S. and Horie, Yasuyuki, POWDER TECHNOLOGY, 235, 18-26 (2013). (DOI: 10.1016/j.powtec.2012.09.044) (abstract)

Development of parallel DEM for the open source code MFIX, Gopalakrishnan, Pradeep and Tafti, Danesh, POWDER TECHNOLOGY, 235, 33-41 (2013). (DOI: 10.1016/j.powtec.2012.09.006) (abstract)

Stalled phase transition model of high-elastic polymer, Atrazhev, Vadim V. and Burlatsky, Sergei F. and Dmitriev, Dmitry V. and Sultanov, Vadim I., JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, , (2013). (DOI: 10.1088/1742-5468/2013/02/P02004) (abstract)

Harnessing Fluid-Driven Vesicles To Pick Up and Drop Off Janus Particles, Salib, Isaac and Yong, Xin and Crabb, Emily J. and Moellers, Nicholas M. and McFarlin, Gerald T. and Kuksenok, Olga and Balazs, Anna C., ACS NANO, 7, 1224-1238 (2013). (DOI: 10.1021/nn304622f) (abstract)

The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide, Kumar, Priyank V. and Bernardi, Marco and Grossman, Jeffrey C., ACS NANO, 7, 1638-1645 (2013). (DOI: 10.1021/nn305507p) (abstract)

Effects of BN content on the structural and mechanical properties of a-SiBN ceramics, Liao, Ningbo and Xue, Wei and Zhou, Hongming and Zhang, Miao, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 104, 162-167 (2013). (DOI: 10.3139/146.110851) (abstract)

Phenomenology of shear-coupled grain boundary motion in symmetric tilt and general grain boundaries, Homer, Eric R. and Foiles, Stephen M. and Holm, Elizabeth A. and Olmsted, David L., ACTA MATERIALIA, 61, 1048-1060 (2013). (DOI: 10.1016/j.actamat.2012.10.005) (abstract)

A molecular dynamics study of the swelling patterns of Na/Cs-montmorillonites and the hydration of interlayer cations, Liu Tao and Chen Yu -Qing, CHINESE PHYSICS B, 22, (2013). (DOI: 10.1088/1674-1056/22/2/027103) (abstract)

Detwinning-induced reduction in ductility of twinned copper nanowires, Zhang JunJie and Xu FangDa and Yan YongDa and Sun Tao, CHINESE SCIENCE BULLETIN, 58, 684-688 (2013). (DOI: 10.1007/s11434-012-5575-3) (abstract)

Towards Automated Memory Model Generation Via Event Tracing, Perks, O. F. J. and Beckingsale, D. A. and Hammond, S. D. and Miller, I. and Herdman, J. A. and Vadgama, A. and Bhalerao, A. H. and He, L. and Jarvis, S. A., COMPUTER JOURNAL, 56, 156-174 (2013). (DOI: 10.1093/comjnl/bxs051) (abstract)

Effects of the dispersion of polymer wrapped two neighbouring single walled carbon nanotubes (SWNTs) on nanoengineering load transfer, Zhang, Yancheng and Zhao, Junhua and Wei, Ning and Jiang, Jinwu and Gong, Yadong and Rabczuk, Timon, COMPOSITES PART B-ENGINEERING, 45, 1714-1721 (2013). (DOI: 10.1016/j.compositesb.2012.09.079) (abstract)

Atomistic Modeling of Warm Dense Matter in the Two-Temperature State, Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A., CONTRIBUTIONS TO PLASMA PHYSICS, 53, 129-139 (2013). (DOI: 10.1002/ctpp.201310025) (abstract)

Mechanism of friction in rotating carbon nanotube bearings, Cook, Eugene H. and Buehler, Markus J. and Spakovszky, Zoltan S., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 61, 652-673 (2013). (DOI: 10.1016/j.jmps.2012.08.004) (abstract)

Ultrastable glasses from in silico vapour deposition, Singh, Sadanand and Ediger, M. D. and de Pablo, Juan J., NATURE MATERIALS, 12, 139-144 (2013). (DOI: 10.1038/NMAT3521) (abstract)

Atomic mechanism and prediction of hydrogen embrittlement in iron, Song, Jun and Curtin, W. A., NATURE MATERIALS, 12, 145-151 (2013). (DOI: 10.1038/NMAT3479) (abstract)

Multiscale dynamic wetting of a droplet on a lyophilic pillar-arrayed surface, Yuan, Quanzi and Zhao, Ya-Pu, JOURNAL OF FLUID MECHANICS, 716, 171-188 (2013). (DOI: 10.1017/jfm.2012.539) (abstract)

Contact angle hysteresis at the nanoscale: a molecular dynamics simulation study, Wang, Feng-Chao and Zhao, Ya-Pu, COLLOID AND POLYMER SCIENCE, 291, 307-315 (2013). (DOI: 10.1007/s00396-012-2747-2) (abstract)

Atomistic simulations of solid solution strengthening in Ni-based superalloy, Zhang, Xingming and Deng, Huiqiu and Xiao, Shifang and Li, Xiaofan and Hu, Wangyu, COMPUTATIONAL MATERIALS SCIENCE, 68, 132-137 (2013). (DOI: 10.1016/j.commatsci.2012.10.002) (abstract)

Molecular dynamics investigation on edge stress and shape transition in graphene nanoribbons, Wang, M. C. and Yan, C. and Ma, L. and Hu, N., COMPUTATIONAL MATERIALS SCIENCE, 68, 138-141 (2013). (DOI: 10.1016/j.commatsci.2012.09.035) (abstract)

A Frank scheme of determining the Burgers vectors of dislocations in a FCC crystal, Wang, Shuaichuang and Lu, Guo and Zhang, Guangcai, COMPUTATIONAL MATERIALS SCIENCE, 68, 396-401 (2013). (DOI: 10.1016/j.commatsci.2012.10.042) (abstract)

Nonlinear multiscale modeling approach to characterize elastoplastic behavior of CNT/polymer nanocomposites considering the interphase and interfacial imperfection, Yang, Seunghwa and Yu, Suyoung and Ryu, Junghyun and Cho, Jeong-Min and Kyoung, Woomin and Han, Do-Suck and Cho, Maenghyo, INTERNATIONAL JOURNAL OF PLASTICITY, 41, 124-146 (2013). (DOI: 10.1016/j.ijplas.2012.09.010) (abstract)

Investigating Damage Evolution at the Nanoscale: Molecular Dynamics Simulations of Nanovoid Growth in Single-Crystal Aluminum, Bhatia, M. A. and Solanki, K. N. and Moitra, A. and Tschopp, M. A., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 617-626 (2013). (DOI: 10.1007/s11661-012-1082-z) (abstract)

Simulated defect growth avalanches during deformation of nanocrystalline copper, Tiwari, Shreevant and Tucker, Garritt J. and McDowell, David L., PHILOSOPHICAL MAGAZINE, 93, 478-498 (2013). (DOI: 10.1080/14786435.2012.722236) (abstract)

Directional pair distribution function for diffraction line profile analysis of atomistic models, Leonardi, Alberto and Leoni, Matteo and Scardi, Paolo, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 46, 63-75 (2013). (DOI: 10.1107/S0021889812050601) (abstract)

On the phononic and electronic contribution to the enhanced thermal conductivity of water-based silver nanofluids, Karthik, V. and Sahoo, S. and Pabi, S. K. and Ghosh, S., INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 64, 53-61 (2013). (DOI: 10.1016/j.ijthermalsci.2012.09.003) (abstract)

Effect of Curing and Functionalization on the Interface Thermal Conductance in Carbon Nanotube-Epoxy Composites, Varshney, Vikas and Roy, Ajit K. and Michalak, Tyler J. and Lee, Jonghoon and Farmer, Barry L., JOM, 65, 140-146 (2013). (DOI: 10.1007/s11837-012-0505-z) (abstract)

Pseudo-elasticity and ultra-high recoverable strain in cobalt nanowire: A molecular dynamics study, Ni, C. and Ding, H. and Li, C. and Kong, L. T. and Jin, X. J., SCRIPTA MATERIALIA, 68, 191-194 (2013). (DOI: 10.1016/j.scriptamat.2012.10.015) (abstract)

Interaction of voids and nano-ductility in single crystal silicon, Liu, Qunfeng and Shen, Shengping, COMPUTATIONAL MATERIALS SCIENCE, 67, 123-132 (2013). (DOI: 10.1016/j.commatsci.2012.08.039) (abstract)

A modified Tersoff potential for pure and hydrogenated diamond-like carbon, Sha, Z. D. and Branicio, P. S. and Pei, Q. X. and Sorkin, V. and Zhang, Y. W., COMPUTATIONAL MATERIALS SCIENCE, 67, 146-150 (2013). (DOI: 10.1016/j.commatsci.2012.08.042) (abstract)

Molecular dynamics study on buckling of single-wall carbon nanotube-based intramolecular junctions and influence factors, Li, Ming and Kang, Zhan and Yang, Peiying and Meng, Xianhong and Lu, Yanjun, COMPUTATIONAL MATERIALS SCIENCE, 67, 390-396 (2013). (DOI: 10.1016/j.commatsci.2012.09.034) (abstract)

Structure, stability and defects of single layer hexagonal BN in comparison to graphene, Slotman, G. J. and Fasolino, A., JOURNAL OF PHYSICS-CONDENSED MATTER, 25, (2013). (DOI: 10.1088/0953-8984/25/4/045009) (abstract)

Phase-field-crystal study of grain boundary premelting and shearing in bcc iron, Adland, Ari and Karma, Alain and Spatschek, Robert and Buta, Dorel and Asta, Mark, PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.024110) (abstract)

Energy absorption ability of buckyball C-720 at low impact speed: a numerical study based on molecular dynamics, Xu, Jun and Li, Yibing and Xiang, Yong and Chen, Xi, NANOSCALE RESEARCH LETTERS, 8, 1-10 (2013). (DOI: 10.1186/1556-276X-8-54) (abstract)

Atomic diffusion behavior in Cu-Al explosive welding process, Chen, S. Y. and Wu, Z. W. and Liu, K. X. and Li, X. J. and Luo, N. and Lu, G. X., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4775788) (abstract)

Impacts of length and geometry deformation on thermal conductivity of graphene nanoribbons, Yu, ChenXi and Zhang, Gang, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4788813) (abstract)

Atomistic simulation based prediction of the solvent effect on the molecular mobility and glass transition of poly (methyl methacrylate), Mishra, Shawn and Keten, Sinan, APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4788744) (abstract)

Microstructure development during NiAl intermetallic synthesis in reactive Ni-Al nanolayers: Numerical investigations vs. TEM observations, Politano, O. and Baras, F. and Mukasyan, A. S. and Vadchenko, S. G. and Rogachev, A. S., SURFACE \& COATINGS TECHNOLOGY, 215, 485-492 (2013). (DOI: 10.1016/j.surfcoat.2012.09.065) (abstract)

Graphene to fluorographene and fluorographane: a theoretical study, Paupitz, R. and Autreto, P. A. S. and Legoas, S. B. and Srinivasan, S. Goverapet and van Duin, T. and Galvao, D. S., NANOTECHNOLOGY, 24, (2013). (DOI: 10.1088/0957-4484/24/3/035706) (abstract)

Tension-twisting dependent kinematics of chiral CNTs, Faria, B. and Silvestre, N. and Canongia Lopes, J. N., COMPOSITES SCIENCE AND TECHNOLOGY, 74, 211-220 (2013). (DOI: 10.1016/j.compscitech.2012.11.010) (abstract)

Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol-Water Mixtures, Shin, Hyeyoung and Pascal, Tod A. and Goddard, III, William A. and Kim, Hyungjun, JOURNAL OF PHYSICAL CHEMISTRY B, 117, 916-927 (2013). (DOI: 10.1021/jp310422q) (abstract)

Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate, Shan, Tzu-Ray and Wixom, Ryan R. and Mattsson, Ann E. and Thompson, Aidan P., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 928-936 (2013). (DOI: 10.1021/jp310473h) (abstract)

Reactive Bond-Order Potential for Si-, C-, and H-Containing Materials, Schall, J. David and Harrison, Judith A., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 1323-1334 (2013). (DOI: 10.1021/jp3074688) (abstract)

Phase coexistence for charged soft dumbbell and ionic soft sphere systems via molecular dynamics simulation, Braun, Heiko and Hentschke, Reinhard, PHYSICAL REVIEW E, 87, (2013). (DOI: 10.1103/PhysRevE.87.012311) (abstract)

Mechanical characterization of interfaces in epoxy-clay nanocomposites by molecular simulations, Chen, Y. and Chia, J. Y. H. and Su, Z. C. and Tay, T. E. and Tan, V. B. C., POLYMER, 54, 766-773 (2013). (DOI: 10.1016/j.polymer.2012.11.040) (abstract)

Analysis of structural changes during plastic deformations of amorphous polyethylene, Pacheco, Alejandro A. and Batra, Romesh C., POLYMER, 54, 819-840 (2013). (DOI: 10.1016/j.polymer.2012.11.039) (abstract)

Buckling induced delamination of graphene composites through hybrid molecular modeling, Cranford, Steven W., APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4788734) (abstract)

Mechanical properties of beta-Si3N4 thin layers in basal plane under tension: A molecular dynamics study, Lu, Xuefeng and Chen, Meng and Fan, Lei and Wang, Chao and Wang, Hongjie and Qiao, Guanjun, APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4788692) (abstract)

Effect of grain boundaries on thermal transport in graphene, Serov, Andrey Y. and Ong, Zhun-Yong and Pop, Eric, APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4776667) (abstract)

Radiation effects and tolerance mechanism in beta-eucryptite, Narayanan, Badri and Reimanis, Ivar E. and Huang, Hanchen and Ciobanu, Cristian V., JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4775838) (abstract)

Sensitivity of thermal conductivity of carbon nanotubes to defect concentrations and heat-treatment, Park, Jungkyu and Bifano, Michael F. P. and Prakash, Vikas, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4778477) (abstract)

Experimental and multiscale modeling of thermal conductivity and elastic properties of PLA/expanded graphite polymer nanocomposites, Mortazavi, Bohayra and Hassouna, Fatima and Laachachi, Abdelghani and Rajabpour, Ali and Ahzi, Said and Chapron, David and Toniazzo, Valerie and Ruch, David, THERMOCHIMICA ACTA, 552, 106-113 (2013). (DOI: 10.1016/j.tca.2012.11.017) (abstract)

How Electrostatics Influences Hydrodynamic Boundary Conditions: Poiseuille and Electro-osmostic Flows in Clay Nanopores, Botan, A. and Marry, V. and Rotenberg, B. and Turq, P. and Noetinger, B., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 978-985 (2013). (DOI: 10.1021/jp3092336) (abstract)

Atomistic modeling of carbon Cottrell atmospheres in bcc iron, Veiga, R. G. A. and Perez, M. and Becquart, C. S. and Domain, C., JOURNAL OF PHYSICS-CONDENSED MATTER, 25, (2013). (DOI: 10.1088/0953-8984/25/2/025401) (abstract)

Molecular dynamics simulation of the diffusion of uranium species in clay pores, Liu Xiao-yu and Wang Lu-hua and Zheng Zhong and Kang Ming-liang and Li Chun and Liu Chun-li, JOURNAL OF HAZARDOUS MATERIALS, 244, 21-28 (2013). (DOI: 10.1016/j.jhazmat.2012.11.031) (abstract)

Oxide ion diffusion in Ba-doped LaInO3 perovskite: A molecular dynamics study, Byeon, Dae-Seop and Jeong, Seong-Min and Hwang, Kuk-Jin and Yoon, Mi-Young and Hwang, Hae-Jin and Kim, Shin and Lee, Hong-Lim, JOURNAL OF POWER SOURCES, 222, 282-287 (2013). (DOI: 10.1016/j.jpowsour.2012.08.091) (abstract)

Reducing thermal transport in electrically conducting polymers: Effects of ordered mixing of polymer chains, Pal, Souvik and Balasubramanian, Ganesh and Puri, Ishwar K., APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4776676) (abstract)

Modified embedded-atom method interatomic potential and interfacial thermal conductance of Si-Cu systems: A molecular dynamics study, da Cruz, Carolina Abs and Chantrenne, Patrice and Veiga, Roberto Gomes de Aguiar and Perez, Michel and Kleber, Xavier, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4773455) (abstract)

Mechanical properties and scaling laws of nanoporous gold, Sun, Xiao-Yu and Xu, Guang-Kui and Li, Xiaoyan and Feng, Xi-Qiao and Gao, Huajian, JOURNAL OF APPLIED PHYSICS, 113, (2013). (DOI: 10.1063/1.4774246) (abstract)

Entangled triblock copolymer gel: Morphological and mechanical properties, Chantawansri, Tanya L. and Sirk, Timothy W. and Sliozberg, Yelena R., JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4774373) (abstract)

Solvent effect on phase transition of lyotropic rigid-chain liquid crystal polymer studied by dissipative particle dynamics, Zhao, Tongyang and Wang, Xiaogong, JOURNAL OF CHEMICAL PHYSICS, 138, (2013). (DOI: 10.1063/1.4774372) (abstract)

Calculating the Hydrodynamic Volume of Poly(ethylene oxylated) Single-Walled Carbon Nanotubes and Hydrophilic Carbon Clusters, Bobadilla, Alfredo D. and Samuel, Errol. L. G. and Tour, James M. and Seminario, Jorge M., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 343-354 (2013). (DOI: 10.1021/jp305302y) (abstract)

Characterizing the Structure of Organic Molecules of Intrinsic Microporosity by Molecular Simulations and X-ray Scattering, Abbott, Lauren J. and McDermott, Amanda G. and Del Regno, Annalaura and Taylor, Rupert G. D. and Bezzu, C. Grazia and Msayib, Kadhum J. and McKeown, Neil B. and Siperstein, Flor R. and Runt, James and Colina, Coray M., JOURNAL OF PHYSICAL CHEMISTRY B, 117, 355-364 (2013). (DOI: 10.1021/jp308798u) (abstract)

Noble Gas Separation using PG-ESX (X=1, 2, 3) Nanoporous Two-Dimensional Polymers, Brockway, Anna M. and Schrier, Joshua, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 393-402 (2013). (DOI: 10.1021/jp3101865) (abstract)

Development and Optimization of a New Force Field for Flexible Aluminosilicates, Enabling Fast Molecular Dynamics Simulations on Parallel Architectures, Gabrieli, Andrea and Sant, Marco and Demontis, Pierfranco and Suffritti, Giuseppe B., JOURNAL OF PHYSICAL CHEMISTRY C, 117, 503-509 (2013). (DOI: 10.1021/jp311411b) (abstract)

Electronic and Field Emission Properties of Wrinkled Graphene, Guo, Yufeng and Guo, Wanlin, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 692-696 (2013). (DOI: 10.1021/jp3103063) (abstract)

Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers, Deshmukh, Sanket A. and Li, Zheng and Kamath, Ganesh and Suthar, Kamlesh J. and Sankaranarayanan, Subramanian K. R. S. and Mancini, Derrick C., POLYMER, 54, 210-222 (2013). (DOI: 10.1016/j.polymer.2012.11.009) (abstract)

Negative correlation between in-plane bonding strength and cross-plane thermal conductivity in a model layered material, Wei, Zhiyong and Chen, Yunfei and Dames, Chris, APPLIED PHYSICS LETTERS, 102, (2013). (DOI: 10.1063/1.4773372) (abstract)

The morphologies of Lennard-Jones liquid encapsulated by carbon nanotubes, Wu, W. Q. and Chen, H. Y. and Sun, D. Y., PHYSICS LETTERS A, 377, 334-337 (2013). (DOI: 10.1016/j.physleta.2012.11.040) (abstract)

On the nature of hydrogen bonding between the phosphatidylcholine head group and water and dimethylsulfoxide, Dabkowska, Aleksandra P. and Lawrence, M. Jayne and McLain, Sylvia E. and Lorenz, Christian D., CHEMICAL PHYSICS, 410, 31-36 (2013). (DOI: 10.1016/j.chemphys.2012.10.016) (abstract)

Plasticity in crystalline-amorphous core-shell Si nanowires controlled by native interface defects, Guenole, Julien and Godet, Julien and Brochard, Sandrine, PHYSICAL REVIEW B, 87, (2013). (DOI: 10.1103/PhysRevB.87.045201) (abstract)

Molecular Dynamics Simulation of Fracture Strength and Morphology of Defective Graphene, Wang, Mingchao and Yan, Cheng and Galpaya, Dilini and Lai, Zheng Bo and Ma, Lin and Hu, Ning and Yuan, Qiang and Bai, Ruixiang and Zhou, Limin, JOURNAL OF NANO RESEARCH, 25, 181-187 (2013). (DOI: 10.4028/www.scientific.net/JNanoR.25.181) (abstract)

Quantitative Composition Evaluation from HAADF-STEM in GeSi/Si Heterostructures, Tewes, M. and Krause, F. F. and Mueller, K. and Potapov, P. and Schowalter, M. and Mehrtens, T. and Rosenauer, A., 18TH MICROSCOPY OF SEMICONDUCTING MATERIALS CONFERENCE (MSM XVIII), 471, (2013). (DOI: 10.1088/1742-6596/471/1/012011) (abstract)

Molecular Dynamics Simulations of Sliding Friction of Rigid Sphere with Single Crystal Copper Surface, Yang, XiaoJing and Yang, XiaoJiang, ADVANCED RESEARCH ON MECHANICAL ENGINEERING, INDUSTRY AND MANUFACTURING ENGINEERING III, 345, 167-171 (2013). (DOI: 10.4028/www.scientific.net/AMM.345.167) (abstract)

MOLECULAR DYNAMICS/XFEM COUPLING BY A THREE-DIMENSIONAL EXTENDED BRIDGING DOMAIN WITH APPLICATIONS TO DYNAMIC BRITTLE FRACTURE, Talebi, H. and Silani, M. and Bordas, S. P. A. and Kerfriden, P. and Rabczuk, T., INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 527-541 (2013). (DOI: ) (abstract)

Homogenous mixing of ionic liquids: molecular dynamics simulations, Payal, Rajdeep Singh and Balasubramanian, Sundaram, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 21077-21083 (2013). (DOI: 10.1039/c3cp53492h) (abstract)

Molecular Dynamics Simulations for Mechanical Characterization of CNT/Goid Interface and its Bonding Strength, Hartmann, Steffen and Hoelck, Ole and Wunderle, Bernhard, 2013 14TH INTERNATIONAL CONFERENCE ON THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICROELECTRONICS AND MICROSYSTEMS (EUROSIME), , (2013). (DOI: ) (abstract)

Effect of the Chemisorbed Molecular Structure on the Frequency of Carbon Nanotube Resonators: Molecular Dynamics Simulations, Li, Ming-Lin and Ye, Wei and Chen, Yue and Lin, Xue-Hui and Wang, Wei-Dong and Yang, Xiao-Xiang, 2013 8TH ANNUAL IEEE INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS (IEEE NEMS 2013), , 1299-1302 (2013). (DOI: ) (abstract)

Significant reduction of thermal conductivity in silicon nanowires by shell doping, Wang, Yongchun and Li, Baohua and Xie, Guofeng, RSC ADVANCES, 3, 26074-26079 (2013). (DOI: 10.1039/c3ra45113e) (abstract)

Probing the structure of PEGylated-lipid assemblies by coarse-grained molecular dynamics, Shinoda, Wataru and Discher, Dennis E. and Klein, Michael L. and Loverde, Sharon M., SOFT MATTER, 9, 11549-11556 (2013). (DOI: 10.1039/c3sm52290c) (abstract)

Molecular Dynamics Simulation of Cluster Formation in Femtosecond Laser Ablation, Hatomi, Daiki and Ohnishi, Naofumi and Nishikino, Masaharu, X-RAY LASERS AND COHERENT X-RAY SOURCES: DEVELOPMENT AND APPLICATIONS X, 8849, (2013). (DOI: 10.1117/12.2024655) (abstract)

Observation of the nano-scale surface dynamics of femtosecond laser ablation by time-resolved soft x-ray imaging technique, Nishikino, M. and Hasegawa, N. and Tomita, T. and Minami, Y. and Takei, R. and Baba, M. and Eyama, T. and Takayoshi, S. and Kawachi, T. and Hatomi, D. and Ohnishi, N. and Yamagiwa, M. and Suemoto, T., X-RAY LASERS AND COHERENT X-RAY SOURCES: DEVELOPMENT AND APPLICATIONS X, 8849, (2013). (DOI: 10.1117/12.2022834) (abstract)

Dynamic compression of foam supported plates impacted by high velocity soil, Liu, T. and Wadley, H. N. G. and Deshpande, V. S., INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 63, 88-105 (2013). (DOI: 10.1016/j.ijimpeng.2013.08.004) (abstract)

Analysis of Pd-Ni Nanobelts Melting Process Using Molecular Dynamics Simulation, Chen Gang and Zhang Peng and Liu HongWei, JOURNAL OF NANOMATERIALS, , (2013). (DOI: 10.1155/2013/486527) (abstract)

Rough contact is not always bad for interfacial energy coupling, Zhang, Jingchao and Wang, Yongchun and Wang, Xinwei, NANOSCALE, 5, 11598-11603 (2013). (DOI: 10.1039/c3nr03913g) (abstract)

Mechanics and molecular filtration performance of graphyne nanoweb membranes for selective water purification, Lin, Shangchao and Buehler, Markus J., NANOSCALE, 5, 11801-11807 (2013). (DOI: 10.1039/c3nr03241h) (abstract)

Common Force Field Thermodynamics of Cholesterol, Giangreco, Francesco and Yamamoto, Eiji and Hirano, Yoshinori and Hodoscek, Milan and Knecht, Volker and di Giosia, Matteo and Calvaresi, Matteo and Zerbetto, Francesco and Yasuoka, Kenji and Narumi, Tetsu and Yasui, Masato and Hoefinger, Siegfried, SCIENTIFIC WORLD JOURNAL, , (2013). (DOI: 10.1155/2013/207287) (abstract)

Structure, properties and formation of PuCrO3 and PuAlO3 of relevance to doped nuclear fuels, Fullarton, Michele L. and Qin, Meng J. and Robinson, Marc and Marks, Nigel A. and King, Daniel J. M. and Kuo, Eugenia Y. and Lumpkin, Gregory R. and Middleburgh, Simon C., JOURNAL OF MATERIALS CHEMISTRY A, 1, 14633-14640 (2013). (DOI: 10.1039/c3ta12782f) (abstract)

Relative contributions of quantum and double layer capacitance to the supercapacitor performance of carbon nanotubes in an ionic liquid, Pak, Alexander J. and Paekw, Eunsu and Hwang, Gyeong S., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19741-19747 (2013). (DOI: 10.1039/c3cp52590b) (abstract)

Simulated swelling during low-temperature N-2 adsorption in polymers of intrinsic microporosity, Hart, Kyle E. and Springmeier, Jeffrey M. and McKeown, Neil B. and Colina, Coray M., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 20161-20169 (2013). (DOI: 10.1039/c3cp53402b) (abstract)

Change in morphology of fuel cell membranes under shearing, Metatla, Noureddine and Palato, Samuel and Soldera, Armand, SOFT MATTER, 9, 11093-11097 (2013). (DOI: 10.1039/c3sm52247d) (abstract)

Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes, Perim, E. and Autreto, P. A. S. and Paupitz, R. and Galvao, D. S., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19147-19150 (2013). (DOI: 10.1039/c3cp52701h) (abstract)

Strain effects on oxygen transport in tetragonal zirconium dioxide, Bai, Xian-Ming and Zhang, Yongfeng and Tonks, Michael R., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19438-19449 (2013). (DOI: 10.1039/c3cp53562b) (abstract)

Novel ionic lubricants for amorphous carbon surfaces: molecular modeling of the structure and friction, Mendonca, Ana C. F. and Fomin, Yu. D. and Malfreyt, Patrice and Padua, Agilio A. H., SOFT MATTER, 9, 10606-10616 (2013). (DOI: 10.1039/c3sm51689j) (abstract)

Microstructure and intercalation dynamics of polymer chains in layered sheets, Gao, Yangyang and Liu, Jun and Shen, Jianxiang and Cao, Dapeng and Zhang, Liqun, RSC ADVANCES, 3, 21655-21665 (2013). (DOI: 10.1039/c3ra43863e) (abstract)

Thermal Transport in Graphene-Polymer Nanocomposites, Wang, Mingchao and Galpaya, Dilini and Lai, Zheng Bo and Xu, Yanan and Yan, Cheng, FOURTH INTERNATIONAL CONFERENCE ON SMART MATERIALS AND NANOTECHNOLOGY IN ENGINEERING, 8793, (2013). (DOI: 10.1117/12.2026748) (abstract)

Dynamics of micelle-nanoparticle systems undergoing shear: a coarse-grained molecular dynamics approach, Rolfe, Bryan A. and Chun, Jaehun and Joo, Yong Lak, SOFT MATTER, 9, 10294-10305 (2013). (DOI: 10.1039/c3sm52194j) (abstract)

Formation of single-walled bimetallic coinage alloy nanotubes in confined carbon nanotubes: molecular dynamics simulations, Han, Yang and Zhou, Jian and Dong, Jinming and Yoshiyuki, Kawazoe, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17171-17178 (2013). (DOI: 10.1039/c3cp52847b) (abstract)

New insights into the dynamics and morphology of P3HT:PCBM active layers in bulk heterojunctions, Carrillo, Jan-Michael Y. and Kumar, Rajeev and Goswami, Monojoy and Sumpter, Bobby G. and Brown, W. Michael, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17873-17882 (2013). (DOI: 10.1039/c3cp53271b) (abstract)

Rotational motion of a single water molecule in a buckyball, Farimani, A. Barati and Wu, Yanbin and Aluru, N. R., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17993-18000 (2013). (DOI: 10.1039/c3cp53277a) (abstract)

Evaluation of Inter- and Intra-node Data Transfer Efficiencies between GPU Devices and their Impact on Scalable Applications, Pena, Antonio J. and Alam, Sadaf R., PROCEEDINGS OF THE 2013 13TH IEEE/ACM INTERNATIONAL SYMPOSIUM ON CLUSTER, CLOUD AND GRID COMPUTING (CCGRID 2013), , 144-151 (2013). (DOI: 10.1109/CCGrid.2013.15) (abstract)

Simulations of shear-induced morphological transitions in block copolymers, Nikoubashman, Arash and Register, Richard A. and Panagiotopoulos, Athanassios Z., SOFT MATTER, 9, 9960-9971 (2013). (DOI: 10.1039/c3sm51759d) (abstract)

Shear-thinning and isotropic-lamellar-columnar transition in a model for living polymers, Prathyusha, K. R. and Deshpande, Abhijit P. and Laradji, Mohamed and Kumar, P. B. Sunil, SOFT MATTER, 9, 9983-9990 (2013). (DOI: 10.1039/c3sm51715b) (abstract)

Self-assembly on a cylinder: a model system for understanding the constraint of commensurability, Wood, D. A. and Santangelo, C. D. and Dinsmore, A. D., SOFT MATTER, 9, 10016-10024 (2013). (DOI: 10.1039/c3sm51735g) (abstract)

Insights into CO2/N-2 separation through nanoporous graphene from molecular dynamics, Liu, Hongjun and Dai, Sheng and Jiang, De-en, NANOSCALE, 5, 9984-9987 (2013). (DOI: 10.1039/c3nr02852f) (abstract)

The collapse of an elastic tube induced by encapsulated liquid droplets, Wu, Wenqian and Yang, Yang and Yuan, Qinghong and Sun, Deyan, SOFT MATTER, 9, 9774-9779 (2013). (DOI: 10.1039/c3sm51248g) (abstract)

The effect of oxygen vacancies on water wettability of a ZnO surface, Hu, Han and Ji, Hai-Feng and Sun, Ying, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 16557-16565 (2013). (DOI: 10.1039/c3cp51848e) (abstract)

Design principles for microporous organic solids from predictive computational screening, Abbott, Lauren J. and McKeown, Neil B. and Colina, Coray M., JOURNAL OF MATERIALS CHEMISTRY A, 1, 11950-11960 (2013). (DOI: 10.1039/c3ta12442h) (abstract)

Does decreasing ion-ion association improve cation mobility in single ion conductors?, Lin, Kan-Ju and Maranas, Janna K., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 16143-16151 (2013). (DOI: 10.1039/c3cp51661j) (abstract)

Assembling colloidal clusters using crystalline templates and reprogrammable DNA interactions, McGinley, James T. and Jenkins, Ian and Sinno, Talid and Crocker, John C., SOFT MATTER, 9, 9119-9128 (2013). (DOI: 10.1039/c3sm50950h) (abstract)

Reactive Potentials for Advanced Atomistic Simulations, Liang, Tao and Shin, Yun Kyung and Cheng, Yu-Ting and Yilmaz, Dundar E. and Vishnu, Karthik Guda and Verners, Osvalds and Zou, Chenyu and Phillpot, Simon R. and Sinnott, Susan B. and van Duin, Adri C. T., ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 43, 43, 109-129 (2013). (DOI: 10.1146/annurev-matsci-071312-121610) (abstract)

THE WEAR CHARACTERISTICS OF GRAPHENE AS AN ATOMICALLY-THIN PROTECTIVE COATING, Sandoz-Rosado, Emil and Terrell, Elon J., PROCEEDINGS OF THE ASME/STLE INTERNATIONAL JOINT TRIBOLOGY CONFERENCE, IJTC 2012, , 21-23 (2013). (DOI: ) (abstract)

MOLECULAR DYNAMICS SIMULATION OF A RIGID SPHERE INDENTING A COPPER SUBSTRATE, Jia, Ding and Li, Longqiu and Ovcharenko, Andrey and Song, Wenping and Zhang, Guangyu, PROCEEDINGS OF THE ASME/STLE INTERNATIONAL JOINT TRIBOLOGY CONFERENCE, IJTC 2012, , 293-295 (2013). (DOI: ) (abstract)

HASH-BASED ALGORITHMS FOR DISCRETIZED DATA, Robey, Rachel N. and Nicholaeff, David and Robey, Robert W., SIAM JOURNAL ON SCIENTIFIC COMPUTING, 35, C346-C368 (2013). (DOI: 10.1137/120873686) (abstract)

Collapsing nanoparticle-laden nanotubes, Napoli, Joseph A. and Saric, Andela and Cacciuto, Angelo, SOFT MATTER, 9, 8881-8886 (2013). (DOI: 10.1039/c3sm51495a) (abstract)

Determination of performance characteristics of scientific applications on IBM Blue Gene/Q, Evangelinos, C. and Walkup, R. E. and Sachdeva, V. and Jordan, K. E. and Gahvari, H. and Chung, I. -H. and Perrone, M. P. and Lu, L. and Liu, L. -K. and Magerlein, K., IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 57, (2013). (DOI: 10.1147/JRD.2012.2229901) (abstract)

Molecular Dynamics Simulation of Fracture Strength and Morphology of Defective Graphene, Wang, Mingchao and Yan, Cheng and Galpaya, Dilini and Lai, Zheng Bo and Ma, Lin and Hu, Ning and Yuan, Qiang and Bai, Ruixiang and Zhou, Limin, JOURNAL OF NANO RESEARCH, 23, 43-49 (2013). (DOI: 10.4028/www.scientific.net/JNanoR.23.43) (abstract)

Numerical investigation into the nanostructure and mechanical properties of amorphous SiBCN ceramics, Liao, Ningbo and Xue, Wei and Zhou, Hongming and Zhang, Miao, RSC ADVANCES, 3, 14458-14465 (2013). (DOI: 10.1039/c3ra40355f) (abstract)

Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges, Franco, Alejandro A., RSC ADVANCES, 3, 13027-13058 (2013). (DOI: 10.1039/c3ra23502e) (abstract)

Enhanced oil droplet detachment from solid surfaces in charged nanoparticle suspensions, Wang, Feng-Chao and Wu, Heng-An, SOFT MATTER, 9, 7974-7980 (2013). (DOI: 10.1039/c3sm51425k) (abstract)

Chirality inversions in self-assembly of fibrillar superstructures: a computational study, Gruziel, Magdalena and Dzwolak, Wojciech and Szymczak, Piotr, SOFT MATTER, 9, 8005-8013 (2013). (DOI: 10.1039/c3sm27961h) (abstract)

The role of non-stoichiometric defects in radiation damage evolution of SrTiO3, Won, Jonghan and Vernon, Louis J. and Karakuscu, Aylin and Dickerson, Robert M. and Cologna, Marco and Raj, Rishi and Wang, Yongqiang and Yoo, Seung Jo and Lee, Seok-Hoon and Misra, Amit and Uberuaga, Blas P., JOURNAL OF MATERIALS CHEMISTRY A, 1, 9235-9245 (2013). (DOI: 10.1039/c3ta11046j) (abstract)

Study on the mechanical properties of carbon nanocones using molecular dynamics simulation, Li Ming-Lin and Lin Fan and Chen Yue, ACTA PHYSICA SINICA, 62, (2013). (DOI: 10.7498/aps.62.016102) (abstract)

Shear deformations in calcium silicate hydrates, Manzano, Hegoi and Masoero, Enrico and Lopez-Arbeloa, Inigo and Jennings, Hamlin M., SOFT MATTER, 9, 7333-7341 (2013). (DOI: 10.1039/c3sm50442e) (abstract)

The application of molecular dynamics to fitting EXAFS data, Price, Stephen W. T. and Zonias, Nicholas and Skylaris, Chris-Kriton and Russell, Andrea E. and Ravel, Bruce, 15TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS15), 430, (2013). (DOI: 10.1088/1742-6596/430/1/012009) (abstract)

Path aggregation techniques for EXAFS visualization and analysis, Ravel, Bruce, 15TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS15), 430, (2013). (DOI: 10.1088/1742-6596/430/1/012006) (abstract)

Molecular Dynamics Study of Thermal Expansion and Isothermal Compressibility of Strontium Titanate and Barium Zirconate, Goh, Wen Fong and Khan, Sohail Aziz and Yoon, Tiem Leong, 2012 NATIONAL PHYSICS CONFERENCE (PERFIK 2012), 1528, 379-383 (2013). (DOI: 10.1063/1.4803630) (abstract)

Predictive and distributed routing balancing, an application-aware approach, Nunez Castillo, Carlos and Lugones, Diego and Franco, Daniel and Luque, Emilio and Collier, Martin, 2013 INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, 18, 179-188 (2013). (DOI: 10.1016/j.procs.2013.05.181) (abstract)

Numerical modeling of force and contact networks in fragmented sea ice, Herman, Agnieszka, ANNALS OF GLACIOLOGY, 54, 114-120 (2013). (DOI: 10.3189/2013AoG62A055) (abstract)

Molecular Dynamics Simulation of Nanoscale Sliding Friction Process between Sphere and Plane, Yang, Xiaojing and Zhan, Shengpeng and Chi, Yilin, MATERIALS, MECHANICAL ENGINEERING AND MANUFACTURE, PTS 1-3, 268-270, 1134-1142 (2013). (DOI: 10.4028/www.scientific.net/AMM.268-270.1134) (abstract)

Molecular Dynamics Simulation of Nanoscale Contact Process of Plane on Plane, Yang, Xiaojing and Yang, Xiaojiang, NANOTECHNOLOGY AND PRECISION ENGINEERING, PTS 1 AND 2, 662, 122-126 (2013). (DOI: 10.4028/www.scientific.net/AMR.662.122) (abstract)

Multiscale Modelling of Pharmaceutical Powders: Macroscopic Behaviour Prediction, Loh, Jonathan and Ketterhagen, William and Elliott, James, POWDERS AND GRAINS 2013, 1542, 161-164 (2013). (DOI: 10.1063/1.4811892) (abstract)

A Parallel Version of the Contact Dynamics Method, Shojaaee, Z. and Shaebani, M. R. and Brendel, L. and Toeroek, J. and Wolf, D. E., POWDERS AND GRAINS 2013, 1542, 165-168 (2013). (DOI: 10.1063/1.4811893) (abstract)

Challenges of Simulating Undrained Tests Using the Constant Volume Method in DEM, Hanley, Kevin J. and Huang, Xin and O'Sullivan, Catherine and Kwok, Fiona, POWDERS AND GRAINS 2013, 1542, 277-280 (2013). (DOI: 10.1063/1.4811921) (abstract)

Local Elastic Fields in Granular Solids, Boberski, J. and Brendel, L. and Wolf, D. E., POWDERS AND GRAINS 2013, 1542, 433-436 (2013). (DOI: 10.1063/1.4811960) (abstract)

Evolution of the Contact Distribution in Sheared 2D Granular Packings, Boberski, Jens and Shaebani, M. Reza and Wolf, Dietrich E., POWDERS AND GRAINS 2013, 1542, 523-526 (2013). (DOI: 10.1063/1.4811983) (abstract)

Simulation of Current-Activated Pressure-Assisted Densification, Angst, Sebastian and Schierning, Gabi and Wolf, Dietrich E., POWDERS AND GRAINS 2013, 1542, 593-596 (2013). (DOI: 10.1063/1.4812001) (abstract)

How stable are amphiphilic dendrimers at the liquid-liquid interface?, Cheung, D. L. and Carbone, P., SOFT MATTER, 9, 6841-6850 (2013). (DOI: 10.1039/c2sm27246f) (abstract)

Hybrid gelation processes in enzymatically gelled gelatin: impact on nanostructure, macroscopic properties and cellular response, Bode, Franziska and da Silva, Marcelo Alves and Smith, Paul and Lorenz, Christian D. and McCullen, Seth and Stevens, Molly M. and Dreiss, Cecile A., SOFT MATTER, 9, 6986-6999 (2013). (DOI: 10.1039/c3sm00125c) (abstract)

Screening metal-organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology, Parkes, Marie V. and Staiger, Chad L. and Perry, John J. and Allendorf, Mark D. and Greathouse, Jeffery A., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 9093-9106 (2013). (DOI: 10.1039/c3cp50774b) (abstract)

Atomic insight into copper nanostructures nucleation on bending graphene, He, Yezeng and Li, Hui and Li, Yunfang and Zhang, Kun and Jiang, Yanyan and Bian, Xiufang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 9163-9169 (2013). (DOI: 10.1039/c3cp50876e) (abstract)

Diffusivities, viscosities, and conductivities of solvent-free ionically grafted nanoparticles, Hong, Bingbing and Panagiotopoulos, Athanassios Z., SOFT MATTER, 9, 6091-6102 (2013). (DOI: 10.1039/c3sm50832c) (abstract)

Elasticity of flexible polymers under cylindrical confinement: appreciating the blob scaling regime in computer simulations, Kim, Juin and Jeon, Chanil and Jeong, Hawoong and Jung, Youngkyun and Ha, Bae-Yeun, SOFT MATTER, 9, 6142-6150 (2013). (DOI: 10.1039/c3sm50742d) (abstract)

A COARSE-GRAINED ATOMISTIC METHOD FOR 3D DYNAMIC FRACTURE SIMULATION, Deng, Qian and Chen, Youping, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 227-237 (2013). (DOI: ) (abstract)

Mechanics of rolling of nanoribbon on tube and sphere, Yin, Qifang and Shi, Xinghua, NANOSCALE, 5, 5450-5455 (2013). (DOI: 10.1039/c3nr00489a) (abstract)

Large Scale MD Simulations of Nucleation, Diemand, Juerg and Angelil, Raymond and Tanaka, Kyoko K. and Tanaka, Hidekazu, NUCLEATION AND ATMOSPHERIC AEROSOLS, 1527, 19-22 (2013). (DOI: 10.1063/1.4803194) (abstract)

The Physics of Nucleated Droplets in Large-Scale MD Lennard-Jones Simulations, Angelil, Raymond and Diemand, Juerg and Tanaka, Kyoko K. and Tanaka, Hidekazu, NUCLEATION AND ATMOSPHERIC AEROSOLS, 1527, 23-26 (2013). (DOI: 10.1063/1.4803195) (abstract)

Large-scale Molecular Dynamics Modeling of a-SiO2, Liao, Ningbo, PROGRESS IN MATERIALS AND PROCESSES, PTS 1-3, 602-604, 751-754 (2013). (DOI: 10.4028/www.scientific.net/AMR.602-604.751) (abstract)

Grain boundaries orientation effects on tensile mechanics of polycrystalline graphene, Jhon, Young I. and Chung, Pil Seung and Smith, Robert and Min, Kyung S. and Yeom, Geun Y. and Jhon, Myung S., RSC ADVANCES, 3, 9897-9903 (2013). (DOI: 10.1039/c3ra41476k) (abstract)

Pinning and depinning mechanism of the contact line during evaporation of nano-droplets sessile on textured surfaces, Wang, Feng-Chao and Wu, Heng-An, SOFT MATTER, 9, 5703-5709 (2013). (DOI: 10.1039/c3sm50530h) (abstract)

Mesoscopic simulations for the molecular and network structure of a thermoset polymer, Kacar, Gokhan and Peters, Elias A. J. F. and de With, Gijsbertus, SOFT MATTER, 9, 5785-5793 (2013). (DOI: 10.1039/c3sm50304f) (abstract)

Effective pair potentials between nanoparticles induced by single monomers and polymer chains, Cao, Xue-Zheng and Merlitz, Holger and Wu, Chen-Xu and Egorov, S. A. and Sommer, Jens-Uwe, SOFT MATTER, 9, 5916-5926 (2013). (DOI: 10.1039/c3sm50495f) (abstract)

Optimized thermoelectric performance of Bi2Te3 nanowires, Lv, H. Y. and Liu, H. J. and Shi, J. and Tang, X. F. and Uher, C., JOURNAL OF MATERIALS CHEMISTRY A, 1, 6831-6838 (2013). (DOI: 10.1039/c3ta10804j) (abstract)

Size Dependent Mechanical Properties of Graphene Nanoribbons: Molecular Dynamics Simulation, Sun, Y. J. and Ma, F. and Xu, K. W., MATERIALS PERFORMANCE, MODELING AND SIMULATION, 749, 456-460 (2013). (DOI: 10.4028/www.scientific.net/MSF.749.456) (abstract)

Self-assembly in casting solutions of block copolymer membranes, Marques, Debora Salomon and Vainio, Ulla and Chaparro, Nicolas Moreno and Calo, Victor Manuel and Bezahd, Ali Reza and Pitera, Jed W. and Peinemann, Klaus-Viktor and Nunes, Suzana P., SOFT MATTER, 9, 5557-5564 (2013). (DOI: 10.1039/c3sm27475f) (abstract)

Activation of Slip Systems and Shape Changes during Deformation of Single Crystal Copper: A Molecular Dynamics Study, Rawat, S. and Chavan, V. M. and Warrier, M. and Chaturvedi, S. and Sharma, S. and Patel, R. J., SOLID STATE PHYSICS, VOL 57, 1512, 84-85 (2013). (DOI: 10.1063/1.4790922) (abstract)

Quantum and Classical Molecular Dynamics Simulations of Liquid Methane, Pathania, Y. and Ahluwalia, P. K., SOLID STATE PHYSICS, VOL 57, 1512, 570-571 (2013). (DOI: 10.1063/1.4791165) (abstract)

Molecular Dynamics Simulation of He Diffusion in FeCr Alloy, Abhishek, A. and Warrier, M. and Kumar, E. Rajendra, SOLID STATE PHYSICS, VOL 57, 1512, 858-859 (2013). (DOI: 10.1063/1.4791309) (abstract)

Polyelectrolyte adsorption on an oppositely charged spherical polyelectrolyte brush, Cao, Qianqian and Bachmann, Michael, SOFT MATTER, 9, 5087-5098 (2013). (DOI: 10.1039/c3sm50754h) (abstract)

Probing micro-solvation in "numbers": the case of neutral dipeptides in water, Takis, Panteleimon G. and Papavasileiou, Konstantinos D. and Peristeras, Loukas D. and Melissas, Vasilios S. and Troganis, Anastassios N., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 7354-7362 (2013). (DOI: 10.1039/c3cp44606a) (abstract)

Self-assembly of spherical Janus particles in electrolytes, Moghani, Mahdy Malekzadeh and Khomami, Bamin, SOFT MATTER, 9, 4815-4821 (2013). (DOI: 10.1039/c3sm27345h) (abstract)

Recent successes in coarse-grained modeling of DNA, Potoyan, Davit A. and Savelyev, Alexey and Papoian, Garegin A., WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 3, 69-83 (2013). (DOI: 10.1002/wcms.1114) (abstract)

Interatomic potentials for simulation of He bubble formation in W, Juslin, N. and Wirth, B. D., JOURNAL OF NUCLEAR MATERIALS, 432, 61-66 (2013). (DOI: 10.1016/j.jnucmat.2012.07.023) (abstract)

Atomistic simulations of highly conductive molecular transport junctions under realistic conditions, French, William R. and Iacovella, Christopher R. and Rungger, Ivan and Souza, Amaury Melo and Sanvito, Stefano and Cummings, Peter T., NANOSCALE, 5, 3654-3659 (2013). (DOI: 10.1039/c3nr00459g) (abstract)

ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures, Zhang, Zhiqiang and Yan, Kefeng and Zhang, Jilong, RSC ADVANCES, 3, 6401-6407 (2013). (DOI: 10.1039/c3ra22902e) (abstract)

IMPACT-INDUCED BENDING RESPONSE OF SINGLE CRYSTAL AND FIVE-FOLD TWINNED NANOWIRES, Jiang, Shan and Chen, Zhen and Zhang, Hongwu and Zheng, Yonggang and Li, Hao, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 1-16 (2013). (DOI: ) (abstract)

BUCKLING PROPERTIES OF PRE-STRESSED MULTI-WALLED CARBON NANOTUBES, Ma, Ming D. and Shen, Luming and Wang, Lifeng and Zheng, Quanshui, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 11, 17-26 (2013). (DOI: ) (abstract)

Atomistic characterization of a modeled binary ordered alloy solid-liquid interface, Zheng Xiao-Qing and Yang Yang and Sun De-Yan, ACTA PHYSICA SINICA, 62, (2013). (DOI: 10.7498/aps.62.017101) (abstract)

Investigation of the nanomechanical properties of beta-Si3N4 nanowires under three-point bending via molecular dynamics simulation, Lu, Xuefeng and Wang, Hongjie and Chen, Meng and Fan, Lei and Wang, Chao and Jia, Shuhai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 6175-6178 (2013). (DOI: 10.1039/c3cp50372k) (abstract)

Anomalous diffusion in polymer monolayers, Semenov, A. N. and Meyer, H., SOFT MATTER, 9, 4249-4272 (2013). (DOI: 10.1039/c3sm27839e) (abstract)

Plastic deformation clusters with high kinetic energy in metallic glass, Liu, W. D. and Ruan, H. H. and Zhang, L. C., ADVANCES IN ENGINEERING PLASTICITY XI, 535-536, 152-155 (2013). (DOI: 10.4028/www.scientific.net/KEM.535-536.152) (abstract)

The Effect of Interatomic Potentials on the Onset of Plasticity in the Molecular Dynamics (MD) Simulation of Nanometric Machining, Oluwajobi, Akinjide and Chen, Xun, ADVANCES IN ENGINEERING PLASTICITY XI, 535-536, 330-333 (2013). (DOI: 10.4028/www.scientific.net/KEM.535-536.330) (abstract)

Statistical mechanics as guidance for particle-based computational methods, Tejada, Ignacio G. and Jimenez, Rafael, ENGINEERING COMPUTATIONS, 30, 301-316 (2013). (DOI: 10.1108/02644401311304908) (abstract)

Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses, Kumar, Rajeev and Goswami, Monojoy and Sumpter, Bobby G. and Novikov, Vladimir N. and Sokolov, Alexei P., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 4604-4609 (2013). (DOI: 10.1039/c3cp43737j) (abstract)

Nanocasting of hierarchical nanostructured porous carbon in molecular dynamics simulation, Chae, Kisung and Shi, Yunfeng and Huang, Liping, JOURNAL OF MATERIALS CHEMISTRY A, 1, 3886-3894 (2013). (DOI: 10.1039/c2ta00777k) (abstract)

Dynamic templating: a large area processing route for the assembly of periodic arrays of sub-micrometer and nanoscale structures, Farzinpour, Pouyan and Sundar, Aarthi and Gilroy, Kyle D. and Eskin, Zachary E. and Hughes, Robert A. and Neretina, Svetlana, NANOSCALE, 5, 1929-1938 (2013). (DOI: 10.1039/c3nr33992k) (abstract)

Filling a nanoporous substrate by dewetting of thin films, Schebarchov, D. and Lefevre, B. and Somerville, W. R. C. and Hendy, S. C., NANOSCALE, 5, 1949-1954 (2013). (DOI: 10.1039/c3nr32649g) (abstract)

Coarse-grained simulations of the solution-phase self-assembly of poly(3-hexylthiophene) nanostructures, Schwarz, Kyra N. and Kee, Tak W. and Huang, David M., NANOSCALE, 5, 2017-2027 (2013). (DOI: 10.1039/c3nr33324h) (abstract)

Growth of single-walled gold nanotubes confined in carbon nanotubes, studied by molecular dynamics simulations, Han, Yang and Hu, Ting and Dong, Jinming, PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 47, 122-127 (2013). (DOI: 10.1016/j.physe.2012.10.025) (abstract)

Atomistic simulation of temperature dependent thermal transport across nanoconfined liquid, Morshed, A. K. M. M. and Paul, Titan C. and Khan, Jamil A., PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 47, 246-251 (2013). (DOI: 10.1016/j.physe.2012.10.036) (abstract)

Vibrational Coupling and Kapitza Resistance at a Solid-Liquid Interface, Ge, Song and Chen, Min, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 34, 64-77 (2013). (DOI: 10.1007/s10765-012-1362-2) (abstract)

Functionalization of molecular glasses: effect on the glass transition temperature, Plante, Andre and Palato, Samuel and Lebel, Olivier and Soldera, Armand, JOURNAL OF MATERIALS CHEMISTRY C, 1, 1037-1042 (2013). (DOI: 10.1039/c2tc00467d) (abstract)

A molecular dynamics study of poly(N-isopropylacrylamide) endgrafted on a model cylindrical pore surface, Alaghemandi, Mohammad and Spohr, Eckhard, RSC ADVANCES, 3, 3638-3647 (2013). (DOI: 10.1039/c3ra22266g) (abstract)

Static and dynamic properties of grafted ring polymer: Molecular dynamics simulation, He Su-Zhen and Merlitz, Holger and Su Chan-Fei and Wu Chen-Xu, CHINESE PHYSICS B, 22, (2013). (DOI: 10.1088/1674-1056/22/1/016101) (abstract)

Effect of grain boundary sliding on the toughness of ultrafine grain structure steel: A molecular dynamics simulation study, Xie Hong-Xian and Liu Bo and Yin Fu-Xing and Yu Tao, CHINESE PHYSICS B, 22, (2013). (DOI: 10.1088/1674-1056/22/1/010204) (abstract)

Defect-activated self-assembly of multilayered graphene paper: a mechanically robust architecture with high strength, Xu, Lanqing and Wei, Ning and Xu, Xinmiao and Fan, Zheyong and Zheng, Yongping, JOURNAL OF MATERIALS CHEMISTRY A, 1, 2002-2010 (2013). (DOI: 10.1039/c2ta00176d) (abstract)

Atomistic simulation of the mechanical behaviors of co-continuous Cu/SiC nanocomposites, Yang, Zhenyu and Lu, Zixing, COMPOSITES PART B-ENGINEERING, 44, 453-457 (2013). (DOI: 10.1016/j.compositesb.2012.04.010) (abstract)

A Case Study of Truncated Electrostatics for Simulation of Polyelectrolyte Brushes on GPU Accelerators, Trung Dac Nguyen and Carrillo, Jan-Michael Y. and Dobrynin, Andrey V. and Brown, W. Michael, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 73-83 (2013). (DOI: 10.1021/ct300718x) (abstract)

Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures, Yan, Guochao and Zhang, Zhiqiang and Yan, Kefeng, MOLECULAR PHYSICS, 111, 147-156 (2013). (DOI: 10.1080/00268976.2012.708443) (abstract)

How graphene crumples are stabilized?, Chang, Cheng and Song, Zhigong and Lin, Jiao and Xu, Zhiping, RSC ADVANCES, 3, 2720-2726 (2013). (DOI: 10.1039/c2ra21563b) (abstract)

Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations, Orsi, Mario and Essex, Jonathan W., FARADAY DISCUSSIONS, 161, 249-272 (2013). (DOI: 10.1039/c2fd20110k) (abstract)

Molecular dynamics simulation of tensile behavior of diffusion bonded Ni/Al nanowires, Hu, Zhenjiang and Zhang, Junjie and Yan, Yongda and Yan, Jiuchun and Sun, Tao, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 27, 43-46 (2013). (DOI: 10.1007/s12206-012-1231-8) (abstract)

Probing Conformational Changes of Ubiquitin by Host-Guest Chemistry Using Electrospray Ionization Mass Spectrometry, Lee, Jong Wha and Heo, Sung Woo and Lee, Shin Jung C. and Ko, Jae Yoon and Kim, Hyungjun and Kim, Hugh I., JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 24, 21-29 (2013). (DOI: 10.1007/s13361-012-0496-6) (abstract)

Interference Effects in Nanocrystalline Systems, Leonardi, A. and Leoni, M. and Scardi, P., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 44A, 39-44 (2013). (DOI: 10.1007/s11661-012-1428-6) (abstract)

Slip in nanoscale shear flow: mechanisms of interfacial friction, Yong, Xin and Zhang, Lucy T., MICROFLUIDICS AND NANOFLUIDICS, 14, 299-308 (2013). (DOI: 10.1007/s10404-012-1048-x) (abstract)

Nanoparticle translocation through a lipid bilayer tuned by surface chemistry, da Rocha, Edroaldo Lummertz and Caramori, Giovanni Finoto and Rambo, Carlos Renato, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 2282-2290 (2013). (DOI: 10.1039/c2cp44035k) (abstract)

Unraveling the potential and pore-size dependent capacitance of slit-shaped graphitic carbon pores in aqueous electrolytes, Kalluri, R. K. and Biener, M. M. and Suss, M. E. and Merrill, M. D. and Stadermann, M. and Santiago, J. G. and Baumann, T. F. and Biener, J. and Striolo, A., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 2309-2320 (2013). (DOI: 10.1039/c2cp43361c) (abstract)

Disentanglement of Linear Polymer Chains Toward Unentangled Crystals, Luo, Chuanfu and Sommer, Jens-Uwe, ACS MACRO LETTERS, 2, 31-34 (2013). (DOI: 10.1021/mz300552x) (abstract)

Concurrent atomistic and continuum simulation of strontium titanate, Yang, Shengfeng and Xiong, Liming and Deng, Qian and Chen, Youping, ACTA MATERIALIA, 61, 89-102 (2013). (DOI: 10.1016/j.actamat.2012.09.032) (abstract)

A Computational Study of the Interfacial Structure and Capacitance of Graphene in BMIMPF6 Ionic Liquid, Paek, Eunsu and Pak, Alexander J. and Hwang, Gyeong S., JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 160, A1-A10 (2013). (DOI: 10.1149/2.019301jes) (abstract)

Substrate coupling suppresses size dependence of thermal conductivity in supported graphene, Chen, Jie and Zhang, Gang and Li, Baowen, NANOSCALE, 5, 532-536 (2013). (DOI: 10.1039/c2nr32949b) (abstract)

Phase separation and crystallization of binary nanoparticles induced by polymer brushes, Zhang, Dong and Jiang, Yangwei and Wen, Xiaohui and Zhang, Linxi, SOFT MATTER, 9, 1789-1797 (2013). (DOI: 10.1039/c2sm27123k) (abstract)

Pressure Dependence of Fusion Entropy and Fusion Volume of Six Metals, Cao, Qi-Long and Wang, Pan-Pan and Huang, Duo-Hui and Li, Qiang and Wang, Fan-Hou and Cai, Ling Gang, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 58, 64-70 (2013). (DOI: 10.1021/je3008638) (abstract)

Soliton-like thermophoresis of graphene wrinkles, Guo, Yufeng and Guo, Wanlin, NANOSCALE, 5, 318-323 (2013). (DOI: 10.1039/c2nr32580b) (abstract)

Differences between polymer/salt and single ion conductor solid polymer electrolytes, Lin, Kan-Ju and Li, Katherine and Maranas, Janna K., RSC ADVANCES, 3, 1564-1571 (2013). (DOI: 10.1039/c2ra21644b) (abstract)

Reducing the thermal conductivity of silicon by nanostructure patterning, Wen, Y. W. and Liu, H. J. and Pan, L. and Tan, X. J. and Lv, H. Y. and Shi, J. and Tang, X. F., APPLIED PHYSICS A-MATERIALS SCIENCE \& PROCESSING, 110, 93-98 (2013). (DOI: 10.1007/s00339-012-7417-1) (abstract)

Construction and application of multi-element EAM potential (Ni-Al-Re) in gamma/gamma ` Ni-based single crystal superalloys, Du, J. P. and Wang, C. Y. and Yu, T., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/1/015007) (abstract)

Effect of grain boundary structure on plastic deformation during shock compression using molecular dynamics, Fensin, S. J. and Valone, S. M. and Cerreta, E. K. and Escobedo-Diaz, J. P. and Gray, III, G. T. and Kang, K. and Wang, J., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/1/015011) (abstract)

The mechanical behavior and deformation of bicrystalline nanowires, Tucker, Garritt J. and Aitken, Zachary H. and Greer, Julia R. and Weinberger, Christopher R., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 21, (2013). (DOI: 10.1088/0965-0393/21/1/015004) (abstract)

A model-integrated computing approach to nanomaterials simulation, Iacovella, Christopher R. and Varga, Gergely and Sallai, Janos and Mukherjee, Siladitya and Ledeczi, Akos and Cummings, Peter T., THEORETICAL CHEMISTRY ACCOUNTS, 132, (2013). (DOI: 10.1007/s00214-012-1315-7) (abstract)

Liquid flow-induced energy harvesting in carbon nanotubes: a molecular dynamics study, Xu, Baoxing and Chen, Xi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 1164-1168 (2013). (DOI: 10.1039/c2cp42204b) (abstract)

Glassy interfacial dynamics of Ni nanoparticles: part I Colored noise, dynamic heterogeneity and collective atomic motion, Zhang, Hao and Douglas, Jack F., SOFT MATTER, 9, 1254-1265 (2013). (DOI: 10.1039/c2sm26789f) (abstract)

Glassy interfacial dynamics of Ni nanoparticles: Part II Discrete breathers as an explanation of two-level energy fluctuations, Zhang, Hao and Douglas, Jack F., SOFT MATTER, 9, 1266-1280 (2013). (DOI: 10.1039/c2sm27533c) (abstract)

Translocation of polyarginines and conjugated nanoparticles across asymmetric membranes, Li, Zhen-lu and Ding, Hong-ming and Ma, Yu-qiang, SOFT MATTER, 9, 1281-1286 (2013). (DOI: 10.1039/c2sm26519b) (abstract)

Wear mechanism of diamond tools against single crystal silicon in single point diamond turning process, Goel, Saurav and Luo, Xichun and Reuben, Robert L., TRIBOLOGY INTERNATIONAL, 57, 272-281 (2013). (DOI: 10.1016/j.triboint.2012.06.027) (abstract)

Mechanical properties and elastic constants of atomistic systems through the stress-fluctuation formalism, Voyiatzis, E., COMPUTER PHYSICS COMMUNICATIONS, 184, 27-33 (2013). (DOI: 10.1016/j.cpc.2012.08.004) (abstract)

Mutual Influence Between Adhesion and Molecular Conformation: Molecular Geometry is a Key Issue in Interphase Formation, Hartwig, Andreas and Meissner, Robert and Merten, Christian and Schiffels, Peter and Wand, Patricia and Grunwald, Ingo, JOURNAL OF ADHESION, 89, 77-95 (2013). (DOI: 10.1080/00218464.2013.731363) (abstract)

Morphological studies of blends of conjugated polymers and acceptor molecules using langevin dynamics simulations, Marsh, Hilary S. and Jayaraman, Arthi, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 51, 64-77 (2013). (DOI: 10.1002/polb.23181) (abstract)

Improved inter-tube coupling in CNT bundles through carbon ion irradiation, O'Brien, N. P. and McCarthy, M. A. and Curtin, W. A., CARBON, 51, 173-184 (2013). (DOI: 10.1016/j.carbon.2012.08.026) (abstract)

Iron Particle Nanodrilling of Few Layer Graphene at Low Electron Beam Accelerating Voltages, Campos-Delgado, Jessica and Baptista, Daniel L. and Fuentes-Cabrera, Miguel and Sumpter, Bobby G. and Meunier, Vincent and Terrones, Humberto and Kim, Yoong Ahm and Muramatsu, Hiroyuki and Hayashi, Takuya and Endo, Morinobu and Terrones, Mauricio and Achete, Carlos A., PARTICLE \& PARTICLE SYSTEMS CHARACTERIZATION, 30, 76-82 (2013). (DOI: 10.1002/ppsc.201200041) (abstract)

A molecular simulation study of Pt stability on oxidized carbon nanoparticles, Ban, Shuai and Malek, Kourosh and Huang, Cheng, JOURNAL OF POWER SOURCES, 221, 21-27 (2013). (DOI: 10.1016/j.jpowsour.2012.08.014) (abstract)


2012

Computing Transport in Materials, M. Pinto, V. G. R. Palla, A. Nandgaonkar, chapter 10 in Molecular Modeling for the Design of Novel Performance Chemicals and Materials, edited by Beena Rai, CRC Press 2012, ISBN: 978-1-4398-4078-8.

On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields, Pascal, Tod A. and Schaerf, Daniel and Jung, Yousung and Kuehne, Thomas D., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4771974) (abstract)

Colloquium: Modeling the dynamics of multicellular systems: Application to tissue engineering, Kosztin, Ioan and Vunjak-Novakovic, Gordana and Forgacs, Gabor, REVIEWS OF MODERN PHYSICS, 84, 1791-1805 (2012). (DOI: 10.1103/RevModPhys.84.1791) (abstract)

Liquid Dimethyl Carbonate: A Quantum Chemical and Molecular Dynamics Study, Reddy, Sandeep K. and Balasubramanian, Sundaram, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 14892-14902 (2012). (DOI: 10.1021/jp309374m) (abstract)

Alcohol and Thiol Adsorption on (Oxy)hydroxide and Carbon Surfaces: Molecular Dynamics Simulation and Desorption Experiments, Greathouse, Jeffery A. and Hart, David B. and Ochs, Margaret E., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26756-26764 (2012). (DOI: 10.1021/jp305275q) (abstract)

Potential energy surface for graphene on graphene: Ab initio derivation, analytical description, and microscopic interpretation, Reguzzoni, M. and Fasolino, A. and Molinari, E. and Righi, M. C., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.245434) (abstract)

Consistent Temperature Coupling with Thermal Fluctuations of Smooth Particle Hydrodynamics and Molecular Dynamics, Ganzenmueller, Georg C. and Hiermaier, Stefan and Steinhauser, Martin O., PLOS ONE, 7, (2012). (DOI: 10.1371/journal.pone.0051989) (abstract)

Self-Assembly of Charged Surfactants: Full Comparison of Molecular Simulations and Scattering Experiments, Jusufi, Arben and Kohlmeyer, Axel and Sztucki, Michael and Narayanan, Theyencheri and Ballauff, Matthias, LANGMUIR, 28, 17632-17641 (2012). (DOI: 10.1021/la304084a) (abstract)

Random Block Copolymers: Structure, Dynamics, and Mechanical Properties in the Bulk and at Selective Substrates, Steinmueller, Birger and Mueller, Marcus and Hambrecht, Keith R. and Bedrov, Dmitry, MACROMOLECULES, 45, 9841-9853 (2012). (DOI: 10.1021/ma302151z) (abstract)

Effect of microstructural anisotropy on the fluid-particle drag force and the stability of the uniformly fluidized state, Holloway, W. and Sun, J. and Sundaresan, S., JOURNAL OF FLUID MECHANICS, 713, 27-49 (2012). (DOI: 10.1017/jfm.2012.425) (abstract)

Simulation of Forces between Humid Amorphous Silica Surfaces: A Comparison of Empirical Atomistic Force Fields, Leroch, Sabine and Wendland, Martin, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26247-26261 (2012). (DOI: 10.1021/jp302428b) (abstract)

Multiscale Simulation as a Framework for the Enhanced Design of Nanodiamond-Polyethylenimine-Based Gene Delivery, Kim, Hansung and Bin Man, Han and Saha, Biswajit and Kopacz, Adrian M. and Lee, One-Sun and Schatz, George C. and Ho, Dean and Liu, Wing Kam, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3791-3797 (2012). (DOI: 10.1021/jz301756e) (abstract)

Atomistic modeling of long-term evolution of twist boundaries under vacancy supersaturation, Martinez, Enrique and Caro, Alfredo, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.214109) (abstract)

Molecular Dynamics Studies of Fluid/Oil Interfaces for Improved Oil Recovery Processes, de Lara, Lucas S. and Michelon, Mateus F. and Miranda, Caetano R., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 14667-14676 (2012). (DOI: 10.1021/jp310172j) (abstract)

Gas Diffusion, Energy Transport, and Thermal Accommodation in Single-Walled Carbon Nanotube Aerogels, Schiffres, Scott N. and Kim, Kyu Hun and Hu, Lin and McGaughey, Alan J. H. and Islam, Mohammad F. and Malen, Jonathan A., ADVANCED FUNCTIONAL MATERIALS, 22, 5251-5258 (2012). (DOI: 10.1002/adfm.201201285) (abstract)

Fully Atomistic Simulations of the Response of Silica Nanoparticle Coatings to Alkane Solvents, Peters, Brandon L. and Lane, J. Matthew D. and Ismail, Ahmed E. and Grest, Gary S., LANGMUIR, 28, 17443-17449 (2012). (DOI: 10.1021/la3023166) (abstract)

Analytical bond-order potential for the Cd-Zn-Te ternary system, Ward, D. K. and Zhou, X. W. and Wong, B. M. and Doty, F. P. and Zimmerman, J. A., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.245203) (abstract)

The role of confinement on stress-driven grain boundary motion in nanocrystalline aluminum thin films, Gianola, Daniel S. and Farkas, Diana and Gamarra, Martin and He, Mo-rigen, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4770357) (abstract)

Molecular dynamics simulation of amorphous silica under uniaxial tension: From bulk to nanowire, Yuan, Fenglin and Huang, Liping, JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 3481-3487 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.045) (abstract)

Evaluating Mohr-Coulomb yield criterion for plastic flow in model metallic glasses, Vargonen, Muhammed and Huang, Liping and Shi, Yunfeng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 3488-3494 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.021) (abstract)

Assembling three-dimensional nanostructures on metal surfaces with a reversible vertical single-atom manipulation: A theoretical modeling, Yang, Tian-Xing and Ye, Xiang and Huang, Lei and Xie, Yi-Qun and Ke, San-Huang, APPLIED SURFACE SCIENCE, 263, 139-142 (2012). (DOI: 10.1016/j.apsusc.2012.09.016) (abstract)

Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon, Howell, P. C., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4767516) (abstract)

Multiscale reactive molecular dynamics, Knight, Chris and Lindberg, Gerrick E. and Voth, Gregory A., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4743958) (abstract)

The elastic depinning transition of vortex lattices in two dimensions, Di Scala, N. and Olive, E. and Lansac, Y. and Fily, Y. and Soret, J. C., NEW JOURNAL OF PHYSICS, 14, (2012). (DOI: 10.1088/1367-2630/14/12/123027) (abstract)

Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation, Shin, Yun Kyung and Kwak, Hyunwook and Zou, Chenyu and Vasenkov, Alex V. and van Duin, Adri C. T., JOURNAL OF PHYSICAL CHEMISTRY A, 116, 12163-12174 (2012). (DOI: 10.1021/jp308507x) (abstract)

Porous Carbon Nanotube Membranes for Separation of H-2/CH4 and CO2/CH4 Mixtures, Bucior, Benjamin J. and Chen, De-Li and Liu, Jinchen and Johnson, J. Karl, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25904-25910 (2012). (DOI: 10.1021/jp3098022) (abstract)

Insights into Microscopic Diffusion Processes at a Solid/Fluid Interface under Supercritical Conditions: A Study of the Aqueous Calcite (10(1)over-bar4) Surface, Lu, Chun-Yaung and Perez, Danny and Hickmott, Donald D. and Voter, Arthur F., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25934-25942 (2012). (DOI: 10.1021/jp310391d) (abstract)

Magnetic Anisotropy Effects on the Behavior of a Carbon Nanotube Functionalized by Magnetic Nanoparticles Under External Magnetic Fields, Panczyk, Tomasz and Drach, Mateusz and Szabelski, Pawel and Jagusiak, Anna, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26091-26101 (2012). (DOI: 10.1021/jp3101442) (abstract)

Coarse-Graining Approach to Infer Mesoscale Interaction Potentials from Atomistic Interactions for Aggregating Systems, Markutsya, Sergiy and Fox, Rodney O. and Subramaniam, Shankar, INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 51, 16116-16134 (2012). (DOI: 10.1021/ie3013715) (abstract)

No-slip boundary conditions and forced flow in multiparticle collision dynamics, Bolintineanu, Dan S. and Lechman, Jeremy B. and Plimpton, Steven J. and Grest, Gary S., PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.066703) (abstract)

High precision electronic charge density determination for L1(0)-ordered gamma-TiAl by quantitative convergent beam electron diffraction, Sang, Xiahan and Kulovits, Andreas and Wang, Guofeng and Wiezorek, Joerg, PHILOSOPHICAL MAGAZINE, 92, 4408-4424 (2012). (DOI: 10.1080/14786435.2012.709324) (abstract)

Nanoparticle Permeation Induces Water Penetration, Ion Transport, and Lipid Flip-Flop, Song, Bo and Yuan, Huajun and Pham, Sydney V. and Jameson, Cynthia J. and Murad, Sohail, LANGMUIR, 28, 16989-17000 (2012). (DOI: 10.1021/la302879r) (abstract)

Dendritic Brushes under Good Solvent Conditions: A Simulation Study, Gergidis, Leonidas N. and Kalogirou, Andreas and Vlahos, Costas, LANGMUIR, 28, 17176-17185 (2012). (DOI: 10.1021/la3039957) (abstract)

Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations, Wan, Li and Iacovella, Christopher R. and Nguyen, Trung D. and Docherty, Hugh and Cummings, Peter T., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.214105) (abstract)

Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes, Rao Huan and Yang Wen-Hong and Wang Si-Miao and Kong Bin and Liu Wen-Zhi and Li Xiao-Xia and Yang Xiao-Zhen, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 33, 2727-2733 (2012). (DOI: 10.7503/cjcu20120261) (abstract)

Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method, Tian, Zhiting and Esfarjani, Keivan and Chen, Gang, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.235304) (abstract)

Dynamics of nanoparticle adhesion, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4769389) (abstract)

Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations, Frolov, T. and Asta, M., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4769381) (abstract)

Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field, Assowe, O. and Politano, O. and Vignal, V. and Arnoux, P. and Diawara, B. and Verners, O. and van Duin, A. C. T., JOURNAL OF PHYSICAL CHEMISTRY A, 116, 11796-11805 (2012). (DOI: 10.1021/jp306932a) (abstract)

Molecular Dynamics Simulations of Alkylsilane Monolayers on Silica Nanoasperities: Impact of Surface Curvature on Monolayer Structure and Pathways for Energy Dissipation in Tribological Contacts, Ewers, Bradley W. and Batteas, James D., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25165-25177 (2012). (DOI: 10.1021/jp303097v) (abstract)

Capillary wave propagation during the delamination of graphene by the precursor films in electro-elasto-capillarity, Zhu, Xueyan and Yuan, Quanzi and Zhao, Ya-Pu, SCIENTIFIC REPORTS, 2, (2012). (DOI: 10.1038/srep00927) (abstract)

Molecular dynamics simulation of stress distribution and microstructure evolution ahead of a growing crack in single crystal nickel, Wu, Wen-Ping and Yao, Zong-Zhuan, THEORETICAL AND APPLIED FRACTURE MECHANICS, 62, 67-75 (2012). (DOI: 10.1016/j.tafmec.2013.01.008) (abstract)

Development of a Tuned Interfacial Force Field Parameter Set for the Simulation of Protein Adsorption to Silica Glass, Snyder, James A. and Abramyan, Tigran and Yancey, Jeremy A. and Thyparambil, Aby A. and Wei, Yang and Stuart, Steven J. and Latour, Robert A., BIOINTERPHASES, 7, (2012). (DOI: 10.1007/s13758-012-0056-4) (abstract)

Molecular dynamics study of the mechanical characteristics of Ni/Cu bilayer using nanoindentation, Imran, Muhammad and Hussain, Fayyaz and Rashid, Muhammad and Ahmad, S. A., CHINESE PHYSICS B, 21, (2012). (DOI: 10.1088/1674-1056/21/12/126802) (abstract)

Determination of accommodation coefficients of a gas mixture in a nanochannel with molecular dynamics, Prabha, Sooraj K. and Sathian, Sarith P., MICROFLUIDICS AND NANOFLUIDICS, 13, 883-890 (2012). (DOI: 10.1007/s10404-012-1020-9) (abstract)

Molecular dynamics simulations of organic photovoltaic materials: Investigating the formation of pi-stacked thiophene clusters in oligothiophene/fullerene blends, Reddy, S. Y. and Kuppa, Vikram K., SYNTHETIC METALS, 162, 2117-2124 (2012). (DOI: 10.1016/j.synthmet.2012.09.020) (abstract)

Mechanism and dynamics of shrinking island grains in mazed bicrystal thin films of Au, Radetic, T. and Ophus, C. and Olmsted, D. L. and Asta, M. and Dahmen, U., ACTA MATERIALIA, 60, 7051-7063 (2012). (DOI: 10.1016/j.actamat.2012.09.012) (abstract)

Orientation- and microstructure-dependent deformation in metal nanowires under bending, Zhu, Wenpeng and Wang, Hongtao and Yang, Wei, ACTA MATERIALIA, 60, 7112-7122 (2012). (DOI: 10.1016/j.actamat.2012.09.018) (abstract)

A study on phase transformation of monocrystalline silicon due to ultra-precision polishing by molecular dynamics simulation, Zhang, Lin and Zhao, Hongwei and Ma, Zhichao and Huang, Hu and Shi, Chengli and Zhang, Wenshuang, AIP ADVANCES, 2, (2012). (DOI: 10.1063/1.4763462) (abstract)

Diffusion of the vacancy defect leading to the formation of multi-shell structures in the nanowire and nanobridge, Lee, Wen-Jay and Pao, Chun-Wei and Wang, Yeng-Tseng and Su, Wan-Sheng and Chang, Jee-Gong, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4766406) (abstract)

Size effects in the elastic deformation behavior of metallic nanoparticles, Armstrong, Patrick and Peukert, Wolfgang, JOURNAL OF NANOPARTICLE RESEARCH, 14, (2012). (DOI: 10.1007/s11051-012-1288-4) (abstract)

Thermodynamic properties of gold-water nanofluids using molecular dynamics, Puliti, Gianluca and Paolucci, Samuel and Sen, Mihir, JOURNAL OF NANOPARTICLE RESEARCH, 14, (2012). (DOI: 10.1007/s11051-012-1296-4) (abstract)

Competition between attraction and diffusion in nanoscale non-equilibrium aggregation, Wang BoYang and Deng Li and Wang YanTing, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 55, 2237-2243 (2012). (DOI: 10.1007/s11433-012-4949-5) (abstract)

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics, Yamashita, Takefumi and Peng, Yuxing and Knight, Chris and Voth, Gregory A., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4863-4875 (2012). (DOI: 10.1021/ct3006437) (abstract)

Computational Modeling of Grain Boundaries in ZrB2: Implications for Lattice Thermal Conductivity, Lawson, John W. and Daw, Murray S. and Squire, Thomas H. and Bauschlicher, Jr., Charles W., JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 95, 3971-3978 (2012). (DOI: 10.1111/jace.12037) (abstract)

Effects of Surface Charge and Electric Field on the Interfacial Thermal Resistance at Liquid/Solid Interfaces, Ge Song and Chen Min, ACTA PHYSICO-CHIMICA SINICA, 28, 2939-2943 (2012). (DOI: 10.3866/PKU.WHXB201209042) (abstract)

Size-Dependent Deformation of Nanocrystalline Pt Nanopillars, Gu, X. Wendy and Loynachan, Colleen N. and Wu, Zhaoxuan and Zhang, Yong-Wei and Srolovitz, David J. and Greer, Julia R., NANO LETTERS, 12, 6385-6392 (2012). (DOI: 10.1021/nl3036993) (abstract)

Investigation on mechanical properties of silicon nitride composite reinforced by SiC nanoparticles, Liao, Ningbo and Ma, Guang and Zhang, Miao and Xue, Wei, JOURNAL OF COMPOSITE MATERIALS, 46, 3321-3324 (2012). (DOI: 10.1177/0021998312440127) (abstract)

Numerical Analysis of Ultrashort Pulse Laser-Induced Thermomechanical Response of Germanium Thin Films, Gan, Yong and Chen, J. K., NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 16, 274-287 (2012). (DOI: 10.1080/15567265.2012.735350) (abstract)

The force-field derivation and atomistic simulation of HMX-fluoropolymer mixture explosives, Long, Yao and Liu, Yong-Gang and Nie, Fu-De and Chen, Jun, COLLOID AND POLYMER SCIENCE, 290, 1855-1866 (2012). (DOI: 10.1007/s00396-012-2705-z) (abstract)

A diffusion and curvature dependent surface elastic model with application to stress analysis of anode in lithium ion battery, Zang, Jin-Liang and Zhao, Ya-Pu, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 61, 156-170 (2012). (DOI: 10.1016/j.ijengsci.2012.06.018) (abstract)

Molecular dynamics simulation of heat transfer with effects of fluid-lattice interactions, Li, Qibin and Liu, Chao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 55, 8088-8092 (2012). (DOI: 10.1016/j.ijheatmasstransfer.2012.08.045) (abstract)

Bead-spring models of entangled polymer melts: Comparison of hard-core and soft-core potentials, Sliozberg, Yelena R. and Sirk, Timothy W. and Brennan, John K. and Andzelm, Jan W., JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 50, 1694-1698 (2012). (DOI: 10.1002/polb.23175) (abstract)

The MD simulation of thermal properties of plutonium dioxide, Wan Mingjie and Zhang Li and Du Jiguang and Huang Duohui and Wang Lili and Jiang Gang, PHYSICA B-CONDENSED MATTER, 407, 4595-4599 (2012). (DOI: 10.1016/j.physb.2012.08.010) (abstract)

A molecular dynamics investigation on thermal conductivity of graphynes, Zhang, Y. Y. and Pei, Q. X. and Wang, C. M., COMPUTATIONAL MATERIALS SCIENCE, 65, 406-410 (2012). (DOI: 10.1016/j.commatsci.2012.07.044) (abstract)

Breakdown of the Schmid law in homogeneous and heterogeneous nucleation events of slip and twinning in magnesium, Barrett, C. D. and El Kadiri, Haitham and Tschopp, M. A., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 2084-2099 (2012). (DOI: 10.1016/j.jmps.2012.06.015) (abstract)

A predictive multiscale computational framework for viscoelastic properties of linear polymers, Li, Ying and Tang, Shan and Abberton, Brendan C. and Kroger, Martin and Burkhart, Craig and Jiang, Bing and Papakonstantopoulos, George J. and Poldneff, Mike and Liu, Wing Kam, POLYMER, 53, 5935-5952 (2012). (DOI: 10.1016/j.polymer.2012.09.055) (abstract)

Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures, Pascal, Tod A. and Goddard, III, William A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 13905-13912 (2012). (DOI: 10.1021/jp309693d) (abstract)

Simulation of Water Transport Through Functionalized Single-Walled Carbon Nanotubes (SWCNTs), Hughes, Zak E. and Shearer, Cameron J. and Shapter, Joe and Gale, Julian D., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 24943-24953 (2012). (DOI: 10.1021/jp307679h) (abstract)

Nanoparticle effects on the water-oil interfacial tension, Fan, Heng and Striolo, Alberto, PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.051610) (abstract)

Local order and dynamic properties of liquid AuxSi1-x alloys by molecular dynamics simulations, Jakse, N. and Nguyen, T. L. T. and Pasturel, A., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4767777) (abstract)

Static and dynamic properties of poly(3-hexylthiophene) films at liquid/vacuum interfaces, Yimer, Yeneneh Y. and Tsige, Mesfin, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4767395) (abstract)

Low-temperature elastic anomalies in CaTiO3: dynamical characterization, Placeres-Jimenez, R. and Goncalves, L. G. V. and Rino, J. P. and Fraygola, B. and Nascimento, W. J. and Eiras, J. A., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/47/475401) (abstract)

Heat dissipation at a graphene-substrate interface, Xu, Zhiping and Buehler, Markus J., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/47/475305) (abstract)

Size effects on the wave propagation and deformation pattern in copper nanobars under symmetric longitudinal impact loading, Jiang, Shan and Chen, Zhen and Gan, Yong and Oloriegbe, Suleiman Y. and Sewell, Thomas D. and Thompson, Donald L., JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/47/475305) (abstract)

Brownian Dynamics Simulation of Comicellization of Amphiphilic Block Copolymers with Different Tail Lengths, Hafezi, Mohammad-Javad and Sharif, Farhad, LANGMUIR, 28, 16243-16253 (2012). (DOI: 10.1021/la303686h) (abstract)

Microstructure of Single Chain Quaternary Ammonium Cations Intercalated into Montmorillonite: A Molecular Dynamics Study, Zhao, Qian and Burns, Susan E., LANGMUIR, 28, 16393-16400 (2012). (DOI: 10.1021/la303422p) (abstract)

On the unzipping of multiwalled carbon nanotubes, dos Santos, R. P. B. and Perim, E. and Autreto, P. A. S. and Brunetto, Gustavo and Galvao, D. S., NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/46/465702) (abstract)

Shear-induced alignment and dynamics of elongated granular particles, Boerzsoenyi, Tamas and Szabo, Balazs and Wegner, Sandra and Harth, Kirsten and Toeroek, Janos and Somfai, Ellak and Bien, Tomasz and Stannarius, Ralf, PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.051304) (abstract)

Hypervelocity Impact Effect of Molecules from Enceladus' Plume and Titan's Upper Atmosphere on NASA's Cassini Spectrometer from Reactive Dynamics Simulation, Jaramillo-Botero, Andres and An, Qi and Cheng, Mu-Jeng and Goddard, III, William A. and Beegle, Luther W. and Hodyss, Robert, PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.213201) (abstract)

Surface effects on the dual-mode vibration of < 1 1 0 > silver nanowires with different cross-sections, Zhan, H. F. and Gu, Y. T., JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/46/465304) (abstract)

Simulation Study of Free-Energy Barriers in the Wetting Transition of an Oily Fluid on a Rough Surface with Reentrant Geometry, Savoy, Elizabeth S. and Escobedo, Fernando A., LANGMUIR, 28, 16080-16090 (2012). (DOI: 10.1021/la303407r) (abstract)

Morphology and in-plane thermal conductivity of hybrid graphene sheets, Liu, Bo and Reddy, C. D. and Jiang, Jinwu and Baimova, Julia A. and Dmitriev, Sergey V. and Nazarov, Ayrat A. and Zhou, Kun, APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4767388) (abstract)

Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas, Liu, Hongjun and Cooper, Valentino R. and Dai, Sheng and Jiang, De-en, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3343-3347 (2012). (DOI: 10.1021/jz301576s) (abstract)

Two-Dimensional Superlattice: Modulation of Band Gaps in Graphene-Based Monolayer Carbon Superlattices, Luo, Xiaoguang and Liu, Li-Min and Hu, Zhenpeng and Wang, Wei-Hua and Song, Wen-Xiong and Li, Feifei and Zhao, Shi-Jin and Liu, Hui and Wang, Hui-Tian and Tian, Yongjun, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 3373-3378 (2012). (DOI: 10.1021/jz301325z) (abstract)

A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks, Morris, William and He, Ning and Ray, Keith G. and Klonowski, Peter and Furukawa, Hiroyasu and Daniels, Isaak N. and Houndonougbo, Yao A. and Asta, Mark and Yaghi, Omar M. and Laird, Brian B., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 24084-24090 (2012). (DOI: 10.1021/jp307170a) (abstract)

Investigation of adsorption of polymers on metallic nanowires: A molecular dynamics study, Mirabbaszadeh, Kavoos and Zaminpayma, Esmaeil, APPLIED SURFACE SCIENCE, 261, 242-246 (2012). (DOI: 10.1016/j.apsusc.2012.07.152) (abstract)

Growth and properties of Cu thin film deposited on Si(001) substrate: A molecular dynamics simulation study, Zhang, Jun and Liu, Chong and Shu, Yonghua and Fan, Jing, APPLIED SURFACE SCIENCE, 261, 690-696 (2012). (DOI: 10.1016/j.apsusc.2012.08.082) (abstract)

MesoBioNano exploreruA universal program for multiscale computer simulations of complex molecular structure and dynamics, Solov'yov, Ilia A. and Yakubovich, Alexander V. and Nikolaev, Pavel V. and Volkovets, Ilya and Solov'yov, Andrey V., JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2412-2439 (2012). (DOI: 10.1002/jcc.23086) (abstract)

Explicit Solvent Simulations of Friction between Brush Layers of Charged and Neutral Bottle-Brush Macromolecules, Carrillo, Jan-Michael Y. and Brown, W. Michael and Dobrynin, Andrey V., MACROMOLECULES, 45, 8880-8891 (2012). (DOI: 10.1021/ma3015849) (abstract)

Free Energy Barriers to Evaporation of Water in Hydrophobic Confinement, Sharma, Sumit and Debenedetti, Pablo G., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 13282-13289 (2012). (DOI: 10.1021/jp308362h) (abstract)

Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions, Isele-Holder, Rolf E. and Mitchell, Wayne and Ismail, Ahmed E., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4764089) (abstract)

Beat phenomena in metal nanowires, and their implications for resonance-based elastic property measurements, Zhan, Haifei and Gu, Yuantong and Park, Harold S., NANOSCALE, 4, 6779-6785 (2012). (DOI: 10.1039/c2nr31545a) (abstract)

Universal Viscosity Behavior of Polymer Nanocomposites, Kalathi, Jagannathan T. and Grest, Gary S. and Kumar, Sanat K., PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.198301) (abstract)

Rippling instabilities in suspended nanoribbons, Wang, Hailong and Upmanyu, Moneesh, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.205411) (abstract)

Carbon dioxide enhances fragility of ice crystals, Qin, Zhao and Buehler, Markus J., JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/44/445302) (abstract)

Atomistic simulations of the interactions of hydrogen with dislocations in fcc metals, Tang, Yizhe and El-Awady, Jaafar A., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.174102) (abstract)

Surface effects on the radiation response of nanoporous Au foams, Fu, E. G. and Caro, M. and Zepeda-Ruiz, L. A. and Wang, Y. Q. and Baldwin, K. and Bringa, E. and Nastasi, M. and Caro, A., APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4764528) (abstract)

Site-dipole field and vortices in confined water, Dickey, Allison N. and Stevens, Mark J., PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.051601) (abstract)

Determination of viscoelastic properties by analysis of probe-particle motion in molecular simulations, Karim, Mir and Kohale, Swapnil C. and Indei, Tsutomu and Schieber, Jay D. and Khare, Rajesh, PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.051501) (abstract)

Strain in Atomistic Models of Nanocrystalline Clusters, Leonardi, Alberto and Leoni, Matteo and Li, Mo and Scardi, Paolo, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 12, 8546-8553 (2012). (DOI: 10.1166/jnn.2012.6807) (abstract)

Simulation and Modeling of Nanoparticle Surface Strain, Beyerlein, Kenneth R. and Snyder, Robert L. and Li, Mo and Scardi, P., JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 12, 8554-8560 (2012). (DOI: 10.1166/jnn.2012.6473) (abstract)

On the large-strain plasticity of silicon nanowires: Effects of axial orientation and surface, Liu, Qunfeng and Shen, Shengping, INTERNATIONAL JOURNAL OF PLASTICITY, 38, 146-158 (2012). (DOI: 10.1016/j.ijplas.2012.05.008) (abstract)

Nanoscale Perturbations of Room Temperature Ionic Liquid Structure at Charged and Uncharged Interfaces, Zhou, Hua and Rouha, Michael and Feng, Guang and Lee, Sang Soo and Docherty, Hugh and Fenter, Paul and Cummings, Peter T. and Fulvio, Pasquale F. and Dai, Sheng and McDonough, John and Presser, Volker and Gogotsi, Yury, ACS NANO, 6, 9818-9827 (2012). (DOI: 10.1021/nn303355b) (abstract)

Determination of free energy of the crystal-melt interface, Pisarev, V. V., HIGH TEMPERATURE, 50, 717-721 (2012). (DOI: 10.1134/S0018151X1205015X) (abstract)

Numerical simulation of wave formation in an oblique impact of plates by the method of molecular dynamics, Kiselev, S. P., JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 53, 907-917 (2012). (DOI: 10.1134/S0021894412060144) (abstract)

Kinetics and energy states of nanoclusters in the initial stage of homogeneous condensation at high supersaturation degrees, Vorontsov, A. G. and Gel'chinskii, B. R. and Korenchenko, A. E., JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 115, 789-797 (2012). (DOI: 10.1134/S1063776112100160) (abstract)

Thermal conductivity of defective graphene, Zhang, Y. Y. and Cheng, Y. and Pei, Q. X. and Wang, C. M. and Xiang, Y., PHYSICS LETTERS A, 376, 3668-3672 (2012). (DOI: 10.1016/j.physleta.2012.10.048) (abstract)

Anomalous diffusivity in ionic liquids: A molecular dynamics study, Ivanovskis, G. and Norman, G. E. and Usmanova, D. R., DOKLADY PHYSICS, 57, 427-430 (2012). (DOI: 10.1134/S1028335812110055) (abstract)

Molecular dynamics study of dynamical contact between a nanoscale tip and substrate for atomic force microscopy experiments, Kim, Hojin and Venturini, Gabriela and Strachan, Alejandro, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4762016) (abstract)

Morphology-influenced thermal conductivity of polyethylene single chains and crystalline fibers, Zhang, Teng and Luo, Tengfei, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4759293) (abstract)

Study of interatomic potential and thermal structural properties of beta-Zn4Sb3, Li, Guodong and Li, Yao and Liu, Lisheng and Zhang, Qingjie and Zhai, Pengcheng, MATERIALS RESEARCH BULLETIN, 47, 3558-3567 (2012). (DOI: 10.1016/j.materresbull.2012.06.059) (abstract)

Thermal conductivity and the isotope effect in Li2O, Lu, H. and Murphy, S. T. and Rushton, M. J. D. and Parfitt, D. C. and Grimes, R. W., FUSION ENGINEERING AND DESIGN, 87, 1834-1838 (2012). (DOI: 10.1016/j.fusengdes.2012.08.008) (abstract)

Fundamental study of extreme UV resist line edge roughness: Characterization, experiment, and modeling, Ayothi, Ramakrishnan and Singh, Lovejeet and Hishiro, Yoshi and Pitera, Jed W. and Sundberg, Linda K. and Sanchez, Martha I. and Bozano, Luisa and Virwani, Kumar and Truong, Hoa D. and Arellano, Noel and Petrillo, Karen and Wallraff, Gregory M. and Hinsberg, William D. and Hua, Yueming, JOURNAL OF VACUUM SCIENCE \& TECHNOLOGY B, 30, (2012). (DOI: 10.1116/1.4767235) (abstract)

Structure and Mechanical Properties of Human Trichocyte Keratin Intermediate Filament Protein, Chou, Chia-Ching and Buehler, Markus J., BIOMACROMOLECULES, 13, 3522-3532 (2012). (DOI: 10.1021/bm301254u) (abstract)

Atomistic Simulations of the ZnO(1(2)over-bar10)/Water Interface: A Comparison between First-Principles, Tight-Binding, and Empirical Methods, Holthaus, Svea Grosse and Koeppen, Susan and Frauenheim, Thomas and Ciacchi, Lucio Colombi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4517-4526 (2012). (DOI: 10.1021/ct3007106) (abstract)

Carbon Nanotube Container: Complexes of C50H10 with Small Molecules, Dodziuk, Helena and Korona, Tatiana and Lomba, Enrique and Bores, Cecilia, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4546-4555 (2012). (DOI: 10.1021/ct300546c) (abstract)

Crack tip plasticity in single crystal UO2: Atomistic simulations, Zhang, Yongfeng and Liu, Xiang-Yang and Millett, Paul C. and Tonks, Michael and Andersson, David A. and Biner, Bulent, JOURNAL OF NUCLEAR MATERIALS, 430, 96-105 (2012). (DOI: 10.1016/j.jnucmat.2012.06.044) (abstract)

Effect of Carboxylation on Carbon Nanotube Aqueous Dispersibility: A Predictive Coarse-Grained Molecular Dynamics Approach, Chiu, Chi-cheng and DeVane, Russell H. and Klein, Michael L. and Shinoda, Wataru and Moore, Preston B. and Nielsen, Steven O., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 23102-23106 (2012). (DOI: 10.1021/jp307545m) (abstract)

Si/Ge Superlattice Nanowires with Ultralow Thermal Conductivity, Hu, Ming and Poulikakos, Dimos, NANO LETTERS, 12, 5487-5494 (2012). (DOI: 10.1021/nl301971k) (abstract)

Dynamic characteristics of nanoindentation in Ni: A molecular dynamics simulation study, Imran, Muhammad and Hussain, Fayyaz and Rashid, Muhammad and Ahmad, S. A., CHINESE PHYSICS B, 21, (2012). (DOI: 10.1088/1674-1056/21/11/116201) (abstract)

Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study, Wang, Lin and Sun, Huai, JOURNAL OF MOLECULAR MODELING, 18, 4811-4818 (2012). (DOI: 10.1007/s00894-012-1482-4) (abstract)

Mechanical properties of non-accreting neutron star crusts, Hoffman, Kelsey and Heyl, Jeremy, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 426, 2404-2412 (2012). (DOI: 10.1111/j.1365-2966.2012.21921.x) (abstract)

Theoretical study of impacting and desensitizing for HMX-graphite mixture explosive, Long, Y. and Liu, Y. G. and Nie, F. D. and Chen, J., SHOCK WAVES, 22, 605-614 (2012). (DOI: 10.1007/s00193-012-0394-7) (abstract)

Collapse-expansion transition of elastic shell induced by grafted polymer chains, Chai, Aihua and Zhang, Dong and Chen, Hongping and Wen, Xiaohui and He, Linli and Zhang, Linxi, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 50, 1480-1488 (2012). (DOI: 10.1002/polb.23144) (abstract)

Propagation of solitary waves in 2D granular media: A numerical study, Awasthi, Amnaya P. and Smith, Kyle J. and Geubelle, Philippe H. and Lambros, John, MECHANICS OF MATERIALS, 54, 100-112 (2012). (DOI: 10.1016/j.mechmat.2012.07.005) (abstract)

A Molecular Dynamics Simulation Study of the Cavitation Pressure in Liquid Al, Hoyt, Jeffrey J. and Potter, Alice A., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 43A, 3972-3977 (2012). (DOI: 10.1007/s11661-011-0846-1) (abstract)

A molecular dynamics study of the thermal conductivity of graphene nanoribbons containing dispersed Stone-Thrower-Wales defects, Ng, T. Y. and Yeo, J. J. and Liu, Z. S., CARBON, 50, 4887-4893 (2012). (DOI: 10.1016/j.carbon.2012.06.017) (abstract)

Molecular dynamic modelling of fatigue crack growth in aluminium using LEFM boundary conditions, White, Paul, INTERNATIONAL JOURNAL OF FATIGUE, 44, 141-150 (2012). (DOI: 10.1016/j.ijfatigue.2012.05.005) (abstract)

Molecular simulation of CO2/N-2 separation using vertically-aligned carbon nanotube membranes, Ban, Shuai and Huang, Cheng, JOURNAL OF MEMBRANE SCIENCE, 417, 113-118 (2012). (DOI: 10.1016/j.memsci.2012.06.018) (abstract)

Carbon tri-interstitial defect: A model for the D-II center, Jiang, Chao and Morgan, Dane and Szlufarska, Izabela, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.144118) (abstract)

Can Dynamic Contact Angle Be Measured Using Molecular Modeling?, Malani, Ateeque and Raghavanpillai, Anilkumar and Wysong, Ernest B. and Rutledge, Gregory C., PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.184501) (abstract)

Conformations of a Dipolar Solute in a Stockmayer Solvent Channel, Yi, Taeil and Wang, Qian and Lichter, Seth, LANGMUIR, 28, 15286-15293 (2012). (DOI: 10.1021/la303252c) (abstract)

Metastable Lennard-Jones fluids. I. Shear viscosity, Baidakov, Vladimir G. and Protsenko, Sergey P. and Kozlova, Zaliya R., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4758806) (abstract)

Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects, Qi, Tingting and Reed, Evan J., JOURNAL OF PHYSICAL CHEMISTRY A, 116, 10451-10459 (2012). (DOI: 10.1021/jp308068c) (abstract)

Molecular dynamics simulations of the contact angle between water droplets and graphite surfaces, Sergi, Danilo and Scocchi, Giulio and Ortona, Alberto, FLUID PHASE EQUILIBRIA, 332, 173-177 (2012). (DOI: 10.1016/j.fluid.2012.07.010) (abstract)

Coarse-Grained Molecular Dynamics Simulation of Surfactants in Aqueous Solution, Chen Jingfei and Hao Jingcheng, PROGRESS IN CHEMISTRY, 24, 1890-1896 (2012). (DOI: ) (abstract)

Monte Carlo Simulation of Short Chain Branched Polyolefins: Structure and Properties, Moorthi, Krzysztof and Kamio, Kazunori and Ramos, Javier and Theodorou, Doros N., MACROMOLECULES, 45, 8453-8466 (2012). (DOI: 10.1021/ma301322v) (abstract)

Heterogeneous Segmental Dynamics during Creep and Constant Strain Rate Deformations of Rod-Containing Polymer Nanocomposites, Toepperwein, Gregory N. and Schweizer, Kenneth S. and Riggleman, Robert A. and de Pablo, Juan J., MACROMOLECULES, 45, 8467-8481 (2012). (DOI: 10.1021/ma301501z) (abstract)

Thermodynamic Consistency between Analytic Integral Equation Theory and Coarse-Grained Molecular Dynamics Simulations of Homopolymer Melts, McCarty, J. and Clark, A. J. and Lyubimov, I. Y. and Guenza, M. G., MACROMOLECULES, 45, 8482-8493 (2012). (DOI: 10.1021/ma301502w) (abstract)

Inclusion Free Energy of Nanoparticles in Polymer Brushes, Merlitz, Holger and Wu, Chen-Xu and Sommer, Jens-Uwe, MACROMOLECULES, 45, 8494-8501 (2012). (DOI: 10.1021/ma301781b) (abstract)

Dynamics of Ti, N, and TiNx (x=1-3) admolecule transport on TiN(001) surfaces, Sangiovanni, D. G. and Edstrom, D. and Hultman, L. and Chirita, V. and Petrov, I. and Greene, J. E., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.155443) (abstract)

On the applicability of carbon nanotubes as nanomechanical probes and manipulators, Jin, Kai and Feng, Xiqiao and Ng, Tuck Wah and Xu, Zhiping, NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/41/415502) (abstract)

Early Stages of the HIV-1 Capsid Protein Lattice Formation, Grime, John M. A. and Voth, Gregory A., BIOPHYSICAL JOURNAL, 103, 1774-1783 (2012). (DOI: 10.1016/j.bpj.2012.09.007) (abstract)

Facilitated Diffusion on Mobile DNA: Configurational Traps and Sequence Heterogeneity, Brackley, C. A. and Cates, M. E. and Marenduzzo, D., PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.168103) (abstract)

Tuning the band gap of bilayer graphene by ion implantation: Insight from computational studies, Zhao, Shijun and Xue, Jianming, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.165428) (abstract)

Research on the effects of machining-induced subsurface damages on mono-crystalline silicon via molecular dynamics simulation, Zhao, Hongwei and Shi, Chengli and Zhang, Peng and Zhang, Lin and Huang, Hu and Yan, Jiwang, APPLIED SURFACE SCIENCE, 259, 66-71 (2012). (DOI: 10.1016/j.apsusc.2012.06.087) (abstract)

Influence of grain boundary properties on spall strength: Grain boundary energy and excess volume, Fensin, S. J. and Valone, S. M. and Cerreta, E. K. and Gray, III, G. T., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4761816) (abstract)

Thermal and mechanical response of 0001-oriented GaN nanowires during tensile loading and unloading, Jung, Kwangsub and Cho, Maenghyo and Zhou, Min, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4759282) (abstract)

Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids, Clark, A. J. and McCarty, J. and Lyubimov, I. Y. and Guenza, M. G., PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.168301) (abstract)

OBGMX: A web-based generator of GROMACS topologies for molecular and periodic systems using the universal force field, Garberoglio, Giovanni, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2204-2208 (2012). (DOI: 10.1002/jcc.23049) (abstract)

Discrete particle simulation of radial segregation in horizontally rotating drum: Effects of drum-length and non-rotating end-plates, Chand, Ram and Khaskheli, Murad Ali and Qadir, Abdul and Ge, Baoliang and Shi, Qingfan, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 391, 4590-4596 (2012). (DOI: 10.1016/j.physa.2012.05.019) (abstract)

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS, Aragones, J. L. and Valeriani, C. and Vega, C., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4758700) (abstract)

Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules, Jover, J. and Haslam, A. J. and Galindo, A. and Jackson, G. and Mueller, E. A., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4754275) (abstract)

Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures, Pascal, Tod A. and Goddard, III, William A. and Maiti, Prabal K. and Vaidehi, Nagarajan, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12159-12167 (2012). (DOI: 10.1021/jp306473u) (abstract)

Frictional Properties of Mixed Fluorocarbon/Hydrocarbon Silane Monolayers: A Simulation Study, Lewis, J. Ben and Vilt, Steven G. and Rivera, Jose L. and Jennings, G. Kane and McCabe, Clare, LANGMUIR, 28, 14218-14226 (2012). (DOI: 10.1021/la3024315) (abstract)

Ultralow Liquid/Solid Friction in Carbon Nanotubes: Comprehensive Theory for Alcohols, Alkanes, OMCTS, and Water, Falk, Kerstin and Sedlmeier, Felix and Joly, Laurent and Netz, Roland R. and Bocquet, Lyderic, LANGMUIR, 28, 14261-14272 (2012). (DOI: 10.1021/la3029403) (abstract)

Hydrodynamics of Capillary Imbibition under Nanoconfinement, Stroberg, Wylie and Keten, Sinan and Liu, Wing Kam, LANGMUIR, 28, 14488-14495 (2012). (DOI: 10.1021/la302292w) (abstract)

Variation of Weak Polyelectrolyte Persistence Length through an Electrostatic Contour Length, Cranford, Steven W. and Buehler, Markus J., MACROMOLECULES, 45, 8067-8082 (2012). (DOI: 10.1021/ma3008465) (abstract)

Coarse-Grained Simulation Studies of Effects of Polycation Architecture on Structure of the Polycation and Polycation-Polyanion Complexes, Elder, Robert M. and Jayaraman, Arthi, MACROMOLECULES, 45, 8083-8096 (2012). (DOI: 10.1021/ma3011944) (abstract)

Dynamics of Model lonomer Melts of Various Architectures, Hall, Lisa M. and Stevens, Mark J. and Frischknecht, Amalie L., MACROMOLECULES, 45, 8097-8108 (2012). (DOI: 10.1021/ma301308n) (abstract)

Molecular dynamics prediction of interfacial strength and validation through atomic force microscopy, Galan, Ulises and Sodano, Henry A., APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4758988) (abstract)

Nucleation-Controlled Distributed Plasticity in Penta-twinned Silver Nanowires, Filleter, Tobin and Ryu, Seunghwa and Kang, Keonwook and Yin, Jie and Bernal, Rodrigo A. and Sohn, Kwonnam and Li, Shuyou and Huang, Jiaxing and Cai, Wei and Espinosa, Horacio D., SMALL, 8, 2986-2993 (2012). (DOI: 10.1002/smll.201200522) (abstract)

Natural stiffening increases flaw tolerance of biological fibers, Giesa, Tristan and Pugno, Nicola M. and Buehler, Markus J., PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.041902) (abstract)

Coarse-Grained Molecular Simulation of Self-Assembly for Nonionic Surfactants on Graphene Nanostructures, Wu, Dan and Yang, Xiaoning, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 12048-12056 (2012). (DOI: 10.1021/jp3043939) (abstract)

Tailored Reactivity of Ni+Al Nanocomposites: Microstructural Correlations, Manukyan, Khachatur V. and Mason, B. Aaron and Groven, Lori J. and Lin, Ya-Cheng and Cherukara, Mathew and Son, Steven F. and Strachan, Alejandro and Mukasyan, Alexander S., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 21027-21038 (2012). (DOI: 10.1021/jp303407e) (abstract)

Friction by Shear Deformations in Multilayer Graphene, Reguzzoni, M. and Fasolino, A. and Molinari, E. and Righi, M. C., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 21104-21108 (2012). (DOI: 10.1021/jp306929g) (abstract)

Competition between Collapse and Breakup in Nanometer-Sized Thin Rings Using Molecular Dynamics and Continuum Modeling, Trung Dac Nguyen and Fuentes-Cabrera, Miguel and Fowlkes, Jason D. and Diez, Javier A. and Gonzalez, Alejandro G. and Kondic, Lou and Rack, Philip D., LANGMUIR, 28, 13960-13967 (2012). (DOI: 10.1021/la303093f) (abstract)

Schemes for and Mechanisms of Reduction in Thermal Conductivity in Nanostructured Thermoelectrics, Zhang, Xiaoliang and Hu, Ming and Giapis, Konstantinos P. and Poulikakos, Dimos, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 134, (2012). (DOI: 10.1115/1.4006750) (abstract)

Study of Nb epitaxial growth on Cu(111) at sub-monolayer level, Clavero, Cesar and Guisinger, Nathan P. and Srinivasan, Srivilliputhur G. and Lukaszew, Rosa A., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4759119) (abstract)

Experimental and molecular dynamics study of the growth of crystalline TiO2, Houska, J. and Mraz, S. and Schneider, J. M., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4757010) (abstract)

A band-pass filter approach within molecular dynamics for the prediction of intrinsic quality factors of nanoresonators, Vallabhaneni, Ajit K. and Ruan, Xiulin and Rhoads, Jeffrey F. and Murthy, Jayathi, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4754450) (abstract)

Influence of rolling friction on single spout fluidized bed simulation, Goniva, Christoph and Kloss, Christoph and Deen, Niels G. and Kuipers, Johannes A. M. and Pirker, Stefan, PARTICUOLOGY, 10, 582-591 (2012). (DOI: 10.1016/j.partic.2012.05.002) (abstract)

Atomistic characterization of pseudoelasticity and shape memory in NiTi nanopillars, Zhong, Yuan and Gall, Ken and Zhu, Ting, ACTA MATERIALIA, 60, 6301-6311 (2012). (DOI: 10.1016/j.actamat.2012.08.004) (abstract)

Molecular dynamics simulation of rotational relaxation in nitrogen: Implications for rotational collision number models, Valentini, Paolo and Zhang, Chonglin and Schwartzentruber, Thomas E., PHYSICS OF FLUIDS, 24, (2012). (DOI: 10.1063/1.4757119) (abstract)

Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding, Schaefer, Jonathan and Albe, Karsten, ACTA MATERIALIA, 60, 6076-6085 (2012). (DOI: 10.1016/j.actamat.2012.07.044) (abstract)

Structure, stability, and motion of dislocations in double-wall carbon nanotubes, Zhang Kai-Wang and Li Zhong-Qiu and Wu Jian and Peng Xiang-Yang and Tan Xin-Jun and Sun Li-Zhong and Zhong Jian-Xin, CHINESE PHYSICS B, 21, (2012). (DOI: 10.1088/1674-1056/21/10/106102) (abstract)

Hydrogen absorption in Pd nanoparticles of different shapes, Crespo, Eduardo A. and Ruda, Margarita and Ramos de Debiaggi, Susana and Bringa, Eduardo M. and Braschi, Fabian U. and Bertolino, Graciela, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 14831-14837 (2012). (DOI: 10.1016/j.ijhydene.2011.12.075) (abstract)

Thermal Transport in Functionalized Graphene, Kim, Jeong Yun and Lee, Joo-Hyoung and Grossman, Jeffrey C., ACS NANO, 6, 9050-9057 (2012). (DOI: 10.1021/nn3031595) (abstract)

Molecular dynamics study of soft matter: Potential dependence of depletion forces, Kim, Sangrak, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 61, 1102-1107 (2012). (DOI: 10.3938/jkps.61.1102) (abstract)

Water-Driven Cavity-Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level Simulations, Baron, Riccardo and Molinero, Valeria, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3696-3704 (2012). (DOI: 10.1021/ct300121r) (abstract)

Molecular Dynamics Simulations of Star Polymeric Molecules with Diblock Arms, a Comparative Study, Swope, William C. and Carr, Amber C. and Parker, Amanda J. and Sly, Joseph and Miller, Robert D. and Rice, Julia E., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3733-3749 (2012). (DOI: 10.1021/ct300188e) (abstract)

Atomistic modeling of penny-shaped and through-thickness cracks in bcc iron, Ersland, C. H. and Vatne, I. R. and Thaulow, C., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/7/075004) (abstract)

Implicit solvent model for effective molecular dynamics simulations of systems composed of colloid nanoparticles and carbon nanotubes, Panczyk, Tomasz and Szabelski, Pawel and Drach, Mateusz, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 383, 55-62 (2012). (DOI: 10.1016/j.jcis.2012.06.035) (abstract)

Inception of plasticity in copper single crystal in presence of stacking fault tetrahedra, Salehinia, I. and Bahr, D. F., MATERIALS SCIENCE AND TECHNOLOGY, 28, 1141-1146 (2012). (DOI: 10.1179/1743284712Y.0000000014) (abstract)

Boundary treatment effects on molecular dynamics simulations of interface thermal resistance, Barisik, Murat and Beskok, Ali, JOURNAL OF COMPUTATIONAL PHYSICS, 231, 7881-7892 (2012). (DOI: 10.1016/j.jcp.2012.07.026) (abstract)

Influence of typical defects on thermal conductivity of graphene nanoribbons: An equilibrium molecular dynamics simulation, Yang, Dong and Ma, Fei and Sun, Yunjin and Hu, Tingwei and Xu, Kewei, APPLIED SURFACE SCIENCE, 258, 9926-9931 (2012). (DOI: 10.1016/j.apsusc.2012.06.052) (abstract)

Dendrimer building toolkit: Model building and characterization of various dendrimer architectures, Maingi, Vishal and Jain, Vaibhav and Bharatam, Prasad V. and Maiti, Prabal K., JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 1997-2011 (2012). (DOI: 10.1002/jcc.23031) (abstract)

Comparing the effects of dispersed Stone-Thrower-Wales defects and double vacancies on the thermal conductivity of graphene nanoribbons, Yeo, Jing Jie and Liu, Zishun and Ng, Teng Yong, NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/38/385702) (abstract)

Molecular dynamics of irradiation-induced defect production in GaN nanowires, Ren, Wei and Kuronen, Antti and Nordlund, Kai, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.104114) (abstract)

Length-dependent thermal conductivity of single extended polymer chains, Liu, Jun and Yang, Ronggui, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.104307) (abstract)

Effects of weak disorder on stress-wave anisotropy in centered square nonlinear granular crystals, Leonard, A. and Daraio, C. and Awasthi, A. and Geubelle, P., PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.031305) (abstract)

Transformation of non-orthogonal X-junction of single-walled carbon nanotubes into parallel junction by heating, Yang, Xueming and Zhang, Pu and Han, Zhonghe and Chen, Dongci and To, Albert C., CHEMICAL PHYSICS LETTERS, 547, 42-46 (2012). (DOI: 10.1016/j.cplett.2012.08.008) (abstract)

Electron Transfer Reaction Dynamics of p-Nitroaniline in Water from Liquid to Supercritical Conditions, Osawa, Koji and Terazima, Masahide and Kimura, Yoshifumi, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 11508-11516 (2012). (DOI: 10.1021/jp305970r) (abstract)

Insights into the Charge Carrier Terahertz Mobility in Polyfluorenes from Large-Scale Atomistic Simulations and Time-Resolved Terahertz Spectroscopy, Vukmirovic, Nenad and Ponseca, Jr., Carlito S. and Nemec, Hynek and Yartsev, Arkady and Sundstrom, Villy, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19665-19672 (2012). (DOI: 10.1021/jp3055262) (abstract)

Structure of the Clathrate/Solution Interface and Mechanism of Cross-Nucleation of Clathrate Hydrates, Nguyen, Andrew H. and Jacobson, Liam C. and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19828-19838 (2012). (DOI: 10.1021/jp305468s) (abstract)

Application of the wavelet transform to nanoscale thermal transport, Baker, Christopher H. and Jordan, Donald A. and Norris, Pamela M., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.104306) (abstract)

Molecular Dynamics simulation of electrical field induced conformational transition and associated frictional performance of monomolecular films, Ma, X. and Shrotriya, Pranav, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/37/375306) (abstract)

Computational study of thermal dependence of accommodation coefficients in a nano-channel and the prediction of velocity profiles, Prabha, Sooraj K. and Sathian, Sarith P., COMPUTERS \& FLUIDS, 68, 47-53 (2012). (DOI: 10.1016/j.compfluid.2012.07.021) (abstract)

Buckling instability of carbon nanoscrolls, Zhang, Zhao and Huang, Yinjun and Li, Teng, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4754312) (abstract)

Isotope fractionation by diffusion in silicate melts: Insights from molecular dynamics simulations, Goel, Gaurav and Zhang, Liqun and Lacks, Daniel J. and Van Orman, James A., GEOCHIMICA ET COSMOCHIMICA ACTA, 93, 205-213 (2012). (DOI: 10.1016/j.gca.2012.07.008) (abstract)

Anisotropy in the dielectric spectrum of hydration water and its relation to water dynamics, Gekle, Stephan and Netz, Roland R., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4749380) (abstract)

Charge renormalization of bilayer elastic properties, Sknepnek, Rastko and Vernizzi, Graziano and de la Cruz, Monica Olvera, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4751481) (abstract)

Decay Kinetics of Cluster-Beam-Deposited Metal Particles, Groenhagen, Niklas and Jaervi, Tommi T. and Miroslawski, Natalie and Hoevel, Heinz and Moseler, Michael, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19327-19334 (2012). (DOI: 10.1021/jp305089d) (abstract)

Topological Jamming of Spontaneously Knotted Polyelectrolyte Chains Driven Through a Nanopore, Rosa, A. and Di Ventra, M. and Micheletti, C., PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.118301) (abstract)

Coarse-grained modeling of model poly(urethane urea)s: Microstructure and interface aspects, Chantawansri, Tanya L. and Sliozberg, Yelena R. and Andzelm, Jan W. and Hsieh, Alex J., POLYMER, 53, 4512-4524 (2012). (DOI: 10.1016/j.polymer.2012.07.056) (abstract)

Nanoscale mechanisms of surface stress and morphology evolution in FCC metals under noble-gas ion bombardments, Kim, Sang-Pil and Chew, Huck Beng and Chason, Eric and Shenoy, Vivek B. and Kim, Kyung-Suk, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 468, 2550-2573 (2012). (DOI: 10.1098/rspa.2012.0042) (abstract)

Effect of grafting on nanoparticle segregation in polymer/nanoparticle blends near a substrate, Padmanabhan, Venkat, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4749383) (abstract)

Direct first-principles chemical potential calculations of liquids, Hong, Qi-Jun and van de Walle, Axel, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4749287) (abstract)

Coarse-graining MARTINI model for molecular-dynamics simulations of the wetting properties of graphitic surfaces with non-ionic, long-chain, and T-shaped surfactants, Sergi, Danilo and Scocchi, Giulio and Ortona, Alberto, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4747827) (abstract)

Thermal conductance at the interface between crystals using equilibrium and nonequilibrium molecular dynamics, Merabia, Samy and Termentzidis, Konstantinos, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.094303) (abstract)

Shear Flow of Non-Brownian Suspensions Close to Jamming, Andreotti, Bruno and Barrat, Jean-Louis and Heussinger, Claus, PHYSICAL REVIEW LETTERS, 109, (2012). (DOI: 10.1103/PhysRevLett.109.105901) (abstract)

Adsorption of colloid nanoparticles on carbon nanotubes studied by means of molecular dynamics simulations, Panczyk, Tomasz and Rudzinski, Wladyslaw and Jagusiak, Anna, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 409, 149-158 (2012). (DOI: 10.1016/j.colsurfa.2012.06.013) (abstract)

Calculation of the effective diffusion coefficient for random wear surface migration on different scales, Dmitriev, A. I., PHYSICAL MESOMECHANICS, 15, 333-336 (2012). (DOI: 10.1134/S1029959912030162) (abstract)

MOLECULAR DYNAMICS-BASED CONTINUUM MODELS FOR THE LINEAR ELASTICITY OF NANOFILMS AND NANOWIRES WITH ANISOTROPIC SURFACE EFFECTS, Kim, Wonbae and Rhee, Seung Yun and Cho, Maenghyo, JOURNAL OF MECHANICS OF MATERIALS AND STRUCTURES, 7, 613-639 (2012). (DOI: 10.2140/jomms.2012.7.613) (abstract)

Implementation of the force decomposition machine for molecular dynamics simulations, Borstnik, Urban and Miller, Benjamin T. and Brooks, Bernard R. and Janezic, Dusanka, JOURNAL OF MOLECULAR GRAPHICS \& MODELLING, 38, 243-247 (2012). (DOI: 10.1016/j.jmgm.2012.06.015) (abstract)

Heat welding of non-orthogonal X-junction of single-walled carbon nanotubes, Yang, Xueming and Han, Zhonghe and Li, Yonghua and Chen, Dongci and Zhang, Pu and To, Albert C., PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 46, 30-32 (2012). (DOI: 10.1016/j.physe.2012.08.015) (abstract)

Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases, Jensen, Benjamin D. and Bandyopadhyay, Ananyo and Wise, Kristopher E. and Odegard, Gregory M., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3003-3008 (2012). (DOI: 10.1021/ct300491d) (abstract)

First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation, Chen, Jianming and Wang, Dong and Shuai, Zhigang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3338-3347 (2012). (DOI: 10.1021/ct3004436) (abstract)

Strictly two-dimensional self-avoiding walks: Thermodynamic properties revisited, Schulmann, N. and Xu, H. and Meyer, H. and Polinska, P. and Baschnagel, J. and Wittmer, J. P., EUROPEAN PHYSICAL JOURNAL E, 35, (2012). (DOI: 10.1140/epje/i2012-12093-x) (abstract)

Equilibrium molecular dynamics determination of thermal conductivity for multi-component systems, Babaei, Hasan and Keblinski, Pawel and Khodadadi, Jay M., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4749265) (abstract)

Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study, Choi, Woon Ih and Kim, Kwiseon and Narumanchi, Sreekant, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4748872) (abstract)

Effect of nanopatterns on Kapitza resistance at a water-gold interface during boiling: A molecular dynamics study, Hu, Han and Sun, Ying, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4749393) (abstract)

Amorphization of silicon induced by nanodroplet impact: A molecular dynamics study, Saiz, Fernan and Gamero-Castano, Manuel, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4748177) (abstract)

Molecular dynamics simulations of ion range profiles for heavy ions in light targets, Lan, C. and Xue, J. M. and Zhang, Y. and Morris, J. R. and Zhu, Z. and Gao, Y. and Wang, Y. G. and Yan, S. and Weber, W. J., NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 286, 45-50 (2012). (DOI: 10.1016/j.nimb.2012.01.020) (abstract)

A New Method for the Design and Selection of Premium/Woven Sand Screens, Mondal, Somnath and Sharma, Mukul M. and Hodge, Richard M. and Chanpura, Rajesh A. and Parlar, Mehmet and Ayoub, Joseph A., SPE DRILLING \& COMPLETION, 27, 406-415 (2012). (DOI: ) (abstract)

Origin of hydrogen embrittlement in vanadium-based hydrogen separation membranes, Ko, Won-Seok and Jeon, Jong Bae and Shim, Jae-Hyeok and Lee, Byeong-Joo, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 13583-13593 (2012). (DOI: 10.1016/j.ijhydene.2012.06.075) (abstract)

Flaw Insensitive Fracture in Nanocrystalline Graphene, Zhang, Teng and Li, Xiaoyan and Kadkhodaei, Sara and Gao, Huajian, NANO LETTERS, 12, 4605-4610 (2012). (DOI: 10.1021/nl301908b) (abstract)

Molecular dynamics simulation analysis of hydration effects on microstructure and transport dynamics in sulfonated poly(2,6-dimethyl-1,4-phenylene oxide) fuel cell membranes, Bahlakeh, Ghasem and Nikazar, Manouchehr, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 12714-12724 (2012). (DOI: 10.1016/j.ijhydene.2012.06.034) (abstract)

Force-field derivation and atomistic simulation of HMX-TATB-graphite mixture explosives, Long, Y. and Liu, Y. G. and Nie, F. D. and Chen, J., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/6/065010) (abstract)

The nature of strength enhancement and weakening by pentagon-heptagon defects in graphene, Wei, Yujie and Wu, Jiangtao and Yin, Hanqing and Shi, Xinghua and Yang, Ronggui and Dresselhaus, Mildred, NATURE MATERIALS, 11, 759-763 (2012). (DOI: 10.1038/NMAT3370) (abstract)

Preparation of hydrosol suspensions of elemental and core-shell nanoparticles by co-deposition with water vapour from the gas-phase in ultra-high vacuum conditions, Binns, Chris and Prieto, Pilar and Baker, Stephen and Howes, Paul and Dondi, Ruggero and Burley, Glenn and Lari, Leonardo and Kroeger, Roland and Pratt, Andrew and Aktas, Sitki and Mellon, John K., JOURNAL OF NANOPARTICLE RESEARCH, 14, (2012). (DOI: 10.1007/s11051-012-1136-6) (abstract)

Length scale effects of friction in particle compaction using atomistic simulations and a friction scaling model, Stone, T. W. and Horstemeyer, M. F., JOURNAL OF NANOPARTICLE RESEARCH, 14, (2012). (DOI: 10.1007/s11051-012-1121-0) (abstract)

A survey of computational molecular science using graphics processing units, Harvey, M. J. and De Fabritiis, Gianni, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2, 734-742 (2012). (DOI: 10.1002/wcms.1101) (abstract)

Atomistic simulation study of tensile deformation in bulk nanocrystalline bcc iron, Yuan FuPing, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 55, 1657-1663 (2012). (DOI: 10.1007/s11433-012-4830-6) (abstract)

A high performance scientific cloud computing environment for materials simulations, Jorissen, K. and Vila, F. D. and Rehr, J. J., COMPUTER PHYSICS COMMUNICATIONS, 183, 1911-1919 (2012). (DOI: 10.1016/j.cpc.2012.04.010) (abstract)

The effect of loading on surface roughness at the atomistic level, Spijker, Peter and Anciaux, Guillaume and Molinari, Jean-Francois, COMPUTATIONAL MECHANICS, 50, 273-283 (2012). (DOI: 10.1007/s00466-011-0574-9) (abstract)

Molecular dynamics analysis of the crystallization of an overcooled aluminum melt, Norman, G. E. and Pisarev, V. V., RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 86, 1447-1452 (2012). (DOI: 10.1134/S0036024412090075) (abstract)

An atomistic study of the abrasive wear and failure of graphene sheets when used as a solid lubricant and a comparison to diamond-like-carbon coatings, Sandoz-Rosado, Emil J. and Tertuliano, Ottman A. and Terrell, Elon J., CARBON, 50, 4078-4084 (2012). (DOI: 10.1016/j.carbon.2012.04.055) (abstract)

Temperature dependence of thermal conductance between aluminum and water, Huang, H. Sam and Roy, Ajit K. and Varshney, Vikas and Wohlwend, Jennifer L. and Putnam, Shawn A., INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 59, 17-20 (2012). (DOI: 10.1016/j.ijthermalsci.2012.04.016) (abstract)

Atomistic simulation of the deformation mechanism during nanoindentation of gamma titanium aluminide, DaSilva, Claudio J. and Rino, Jose P., COMPUTATIONAL MATERIALS SCIENCE, 62, 1-5 (2012). (DOI: 10.1016/j.commatsci.2012.04.046) (abstract)

Dynamics behavior and defects evolution of silicon nitride nanowires under tension and compression load: A molecular dynamics study, Lu, Xuefeng and Chen, Meng and Qiu, Dong and Fan, Lei and Wang, Chao and Wang, Hongjie, COMPUTATIONAL MATERIALS SCIENCE, 62, 17-22 (2012). (DOI: 10.1016/j.commatsci.2012.04.004) (abstract)

Activation energy for nucleation of partial dislocation from grain boundaries, McPhie, M. G. and Berbenni, S. and Cherkaoui, M., COMPUTATIONAL MATERIALS SCIENCE, 62, 169-174 (2012). (DOI: 10.1016/j.commatsci.2012.05.039) (abstract)

Tensile mechanical behaviors of cubic silicon carbide thin films, Wang, Wen-Xiu and Niu, Li-Sha and Zhang, Yang-Yang and Lin, En-Qiang, COMPUTATIONAL MATERIALS SCIENCE, 62, 195-202 (2012). (DOI: 10.1016/j.commatsci.2012.05.035) (abstract)

Mechanical properties and failure mechanism of wood cell wall layers, Deng, Qian and Li, Shi and Chen, Youping, COMPUTATIONAL MATERIALS SCIENCE, 62, 221-226 (2012). (DOI: 10.1016/j.commatsci.2012.05.050) (abstract)

Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion, Cereceda, David and Manuel Perlado, J. and Marian, Jaime, COMPUTATIONAL MATERIALS SCIENCE, 62, 272-275 (2012). (DOI: 10.1016/j.commatsci.2012.05.005) (abstract)

A quantitative assessment of nanometric machinability of major polytypes of single crystal silicon carbide, Luo, Xichun and Goel, Saurav and Reuben, Robert L., JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 32, 3423-3434 (2012). (DOI: 10.1016/j.jeurceramsoc.2012.04.016) (abstract)

Role of nanostructure on reaction and transport in Ni/Al intermolecular reactive composites, Cherukara, Mathew J. and Vishnu, Karthik Guda and Strachan, Alejandro, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.075470) (abstract)

Self-organization of amphiphilic macromolecules with local helix structure in concentrated solutions, Glagolev, M. K. and Vasilevskaya, V. V. and Khokhlov, A. R., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4745480) (abstract)

Molecular mass dependence of point-to-set correlation length scale in polymers, Hanson, Ben and Pryamitsyn, Victor and Ganesan, Venkat, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4745481) (abstract)

A molecular dynamics study to determine the solid-liquid interfacial tension using test area simulation method (TASM), Nair, Anjan R. and Sathian, Sarith P., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4746750) (abstract)

Vapor-liquid phase coexistence and transport properties of two-dimensional oligomers, Patra, Tarak K. and Hens, Abhiram and Singh, Jayant K., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4747195) (abstract)

Study of the Polymer Length Dependence of the Single Chain Transition Temperature in Syndiotactic Poly(N-isopropylacrylamide) Oligomers in Water, Tucker, Ashley K. and Stevens, Mark J., MACROMOLECULES, 45, 6697-6703 (2012). (DOI: 10.1021/ma300729z) (abstract)

Small-scale effect on the mechanical properties of metallic nanotubes, Zhang, Jin and Wang, Chengyuan and Chowdhury, Rajib and Adhikari, Sondipon, APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4748975) (abstract)

Seamless elastic boundaries for atomistic calculations, Pastewka, Lars and Sharp, Tristan A. and Robbins, Mark O., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.075459) (abstract)

A New Hypothesis for the Dissolution Mechanism of Silicates, Kubicki, James D. and Solo, Jorge O. and Skelton, Adam A. and Bandura, Andrei V., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17479-17491 (2012). (DOI: 10.1021/jp300623v) (abstract)

Molecular Dynamics Studies of Dislocations in CdTe Crystals from a New Bond Order Potential, Zhou, Xiaowang and Ward, Donald K. and Wong, Bryan M. and Doty, F. Patrick and Zimmerman, Jonathan A., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17563-17571 (2012). (DOI: 10.1021/jp3039626) (abstract)

Effect of Electric Field on Water Confined in Graphite and Mica Pores, Srivastava, Rajat and Singh, Jayant K. and Cummings, Peter T., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17594-17603 (2012). (DOI: 10.1021/jp304144s) (abstract)

A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids, Zhang, Yong and Maginn, Edward J., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 10036-10048 (2012). (DOI: 10.1021/jp3037999) (abstract)

Mechanical properties of graphynes under tension: A molecular dynamics study, Zhang, Y. Y. and Pei, Q. X. and Wang, C. M., APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4747719) (abstract)

Dispersion-Corrected Density Functional Theory and Classical Force Field Calculations of Water Loading on a Pyrophyllite(001) Surface, Zhang, Guozhen and Al-Saidi, W. A. and Myshakin, Evgeniy M. and Jordan, Kenneth D., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 17134-17141 (2012). (DOI: 10.1021/jp305801d) (abstract)

The Effects of Chloride Binding on the Behavior of Cellulose-Derived Solutes in the Ionic Liquid 1-Butyl-3-methylimidazolium Chloride, Rabideau, Brooks D. and Ismail, Ahmed E., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 9732-9743 (2012). (DOI: 10.1021/jp305469p) (abstract)

Thermal transport in graphene supported on copper, Chen, Liang and Kumar, Satish, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4740071) (abstract)

Effects of interfacial bonding in the Si-carbon nanotube nanocomposite: A molecular dynamics approach, Kim, Byung-Hyun and Lee, Kwang-Ryeol and Chung, Yong-Chae and Lee, June Gunn, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4748133) (abstract)

Deformation mechanisms, size effects, and strain hardening in nanoscale metallic multilayers under nanoindentation, Shao, S. and Zbib, H. M. and Mastorakos, I. N. and Bahr, D. F., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4748149) (abstract)

Translocation of a heterogeneous polymer, Mirigian, Stephen and Wang, Yanbo and Muthukumar, Murugappan, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4742970) (abstract)

General solution to the electric double layer with discrete interfacial charges, Vangaveti, S. and Travesset, A., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4739300) (abstract)

Cation Coordination and Motion in a Poly(ethylene oxide)-Based Single Ion Conductor, Lin, Kan-Ju and Maranas, Janna K., MACROMOLECULES, 45, 6230-6240 (2012). (DOI: 10.1021/ma300716h) (abstract)

Role of proton ordering in adsorption preference of polar molecule on ice surface, Sun, Zhaoru and Pan, Ding and Xu, Limei and Wang, Enge, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 13177-13181 (2012). (DOI: 10.1073/pnas.1206879109) (abstract)

Two-phase simulation of the crystalline silicon melting line at pressures from-1 to 3 GPa, Dozhdikov, V. S. and Basharin, A. Yu. and Levashov, P. R., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4739085) (abstract)

Adhesion Mechanisms of the Contact Interface of TiO2 Nanoparticles in Films and Aggregates, Salameh, S. and Schneider, J. and Laube, Jens and Alessandrini, A. and Facci, P. and Seo, J. W. and Ciacchi, L. Colombi and Maedler, L., LANGMUIR, 28, 11457-11464 (2012). (DOI: 10.1021/la302242s) (abstract)

Mechanism of thermal conductivity suppression in doped silicon studied with nonequilibrium molecular dynamics, Lee, Yongjin and Hwang, Gyeong S., PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.075202) (abstract)

Size-dependent hardness of nanoscale metallic contacts from molecular dynamics simulations, Kim, Hojin and Strachan, Alejandro, PHYSICAL REVIEW B, 86, (2012). (DOI: 10.1103/PhysRevB.86.064101) (abstract)

Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions, Liang, Tao and Devine, Bryce and Phillpot, Simon R. and Sinnott, Susan B., JOURNAL OF PHYSICAL CHEMISTRY A, 116, 7976-7991 (2012). (DOI: 10.1021/jp212083t) (abstract)

Combined Application of High-Field Diffusion NMR and Molecular Dynamics Simulations To Study Dynamics in a Mixture of Carbon Dioxide and an Imidazolium-Based Ionic Liquid, Hazelbaker, Eric D. and Budhathoki, Samir and Katihar, Aakanksha and Shah, Jindal K. and Maginn, Edward J. and Vasenkov, Sergey, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 9141-9151 (2012). (DOI: 10.1021/jp304528d) (abstract)

Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach, Lee, Seung Geol and Pascal, Tod A. and Koh, Wonsang and Brunello, Giuseppe F. and Goddard, III, William A. and Jang, Seung Soon, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15974-15985 (2012). (DOI: 10.1021/jp301610b) (abstract)

Assessment of Common Simulation Protocols for Simulations of Nanopores, Membrane Proteins, and Channels, Wong-ekkabut, Jirasak and Karttunen, Mikko, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2905-2911 (2012). (DOI: 10.1021/ct3001359) (abstract)

Adaptive thermo-fluid moving boundary computations for interfacial dynamics, Kuan, Chih-Kuang and Sim, Jaeheon and Shyy, Wei, ACTA MECHANICA SINICA, 28, 999-1021 (2012). (DOI: 10.1007/s10409-012-0126-3) (abstract)

The ``Inverse Hall-Petch'' effect on the impact response of single crystal copper, Chen, Zhen and Jiang, Shan and Gan, Yong, ACTA MECHANICA SINICA, 28, 1042-1048 (2012). (DOI: 10.1007/s10409-012-0127-2) (abstract)

Combined grain size, strain rate and loading condition effects on mechanical behavior of nanocrystalline Cu under high strain rates, Shen, Lu-Ming, ACTA MECHANICA SINICA, 28, 1125-1132 (2012). (DOI: 10.1007/s10409-012-0140-5) (abstract)

An analytical molecular mechanics model for the elastic properties of crystalline polyethylene, Zhao, Junhua and Guo, Wanlin and Rabczuk, Timon, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4745035) (abstract)

Finite size effect on the piezoelectric properties of ZnO nanobelts: A molecular dynamics approach, Momeni, K. and Odegard, Gregory M. and Yassar, Reza S., ACTA MATERIALIA, 60, 5117-5124 (2012). (DOI: 10.1016/j.actamat.2012.06.041) (abstract)

Heterogeneous Coordination Environments in Lithium-Neutralized Ionomers Identified Using H-1 and Li-7 MAS NMR, Alam, Todd M. and Jenkins, Janelle E. and Bolintineanu, Dan S. and Stevens, Mark J. and Frischknecht, Amalie L. and Buitrago, C. Francisco and Winey, Karen I. and Opper, Kathleen L. and Wagener, Kenneth B., MATERIALS, 5, 1508-1527 (2012). (DOI: 10.3390/ma5081508) (abstract)

Irradiation Induced Grain Boundary Flow-A New Creep Mechanism at the Nanoscale, Ashkenazy, Yinon and Averback, Robert S., NANO LETTERS, 12, 4084-4089 (2012). (DOI: 10.1021/nl301554k) (abstract)

In Situ Atomic Force Microscopy Tip-Induced Deformations and Raman Spectroscopy Characterization of Single-Wall Carbon Nanotubes, Araujo, P. T. and Barbosa Neto, N. M. and Chacham, H. and Carara, S. S. and Soares, J. S. and Souza, A. D. and Cancado, L. G. and de Oliveira, A. B. and Batista, R. J. C. and Joselevich, E. and Dresselhaus, M. S. and Jorio, A., NANO LETTERS, 12, 4110-4116 (2012). (DOI: 10.1021/nl3016347) (abstract)

Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction, Hubin, Pierre O. and Jacquemin, Denis and Leherte, Laurence and Andre, Jean-Marie and van Duin, Adri C. T. and Vercauteren, Daniel P., THEORETICAL CHEMISTRY ACCOUNTS, 131, (2012). (DOI: 10.1007/s00214-012-1261-4) (abstract)

Molecular models of birnessite and related hydrated layered minerals, Cygan, Randall T. and Post, Jeffrey E. and Heaney, Peter J. and Kubicki, James D., AMERICAN MINERALOGIST, 97, 1505-1514 (2012). (DOI: 10.2138/am.2012.3957) (abstract)

Estimating the In-Plane Young's Modulus of Polycrystalline Films in MEMS, Cantwell, Patrick R. and Kim, Hojin and Schneider, Matthew M. and Hsu, Hao-Han and Peroulis, Dimitrios and Stach, Eric A. and Strachan, Alejandro, JOURNAL OF MICROELECTROMECHANICAL SYSTEMS, 21, 840-849 (2012). (DOI: 10.1109/JMEMS.2012.2191939) (abstract)

Diffraction Anomalous Fine Structure study and atomistic simulation of Ge/Si nanoislands, Katcho, N. A. and Richard, M. -I. and Proietti, M. G. and Renevier, H. and Leclere, C. and Favre-Nicolin, V. and Zhang, J. J. and Bauer, G., NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 284, 58-63 (2012). (DOI: 10.1016/j.nimb.2011.08.003) (abstract)

From microhydration to bulk hydration of Sr2+ metal ion: DFT, MP2 and molecular dynamics study, Boda, Anil and De, Sulagna and Ali, Sk Musharaf and Tulishetti, Srinivas and Khan, Sandip and Singh, Jayant K., JOURNAL OF MOLECULAR LIQUIDS, 172, 110-118 (2012). (DOI: 10.1016/j.molliq.2012.05.006) (abstract)

A new method to characterize medium range order in metallic glasses, Pan, S. P. and Qin, J. Y. and Wang, W. M. and Gu, T. K., JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 1873-1875 (2012). (DOI: 10.1016/j.jnoncrysol.2012.05.037) (abstract)

Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene, Mortazavi, Bohayra and Ahzi, Said, SOLID STATE COMMUNICATIONS, 152, 1503-1507 (2012). (DOI: 10.1016/j.ssc.2012.04.048) (abstract)

Theoretical and experimental study of the thermal conductivity of nanoporous media, Jiang PeiXue and Xiang Heng and Xu RuiNa, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 55, 2140-2147 (2012). (DOI: 10.1007/s11431-012-4865-y) (abstract)

Chemical bonding assisted damage production in single-walled carbon nanotubes induced by low-energy ions, Zhao, Shijun and Xue, Jianming and Wang, Yugang and Yan, Sha, APPLIED PHYSICS A-MATERIALS SCIENCE \& PROCESSING, 108, 313-320 (2012). (DOI: 10.1007/s00339-012-6955-x) (abstract)

Stress-induced annihilation of Stone-Wales defects in graphene nanoribbons, Sun, Y. J. and Ma, F. and Ma, D. Y. and Xu, K. W. and Chu, Paul K., JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/30/305303) (abstract)

The mechanical responses of tilted and non-tilted grain boundaries in graphene, Jhon, Young In and Zhu, Shou-En and Ahn, Jong-Hyun and Jhon, Myung S., CARBON, 50, 3708-3716 (2012). (DOI: 10.1016/j.carbon.2012.03.044) (abstract)

Investigations of microstructured behaviors of magnetorheological suspensions, Peng, Yong-Bo and Ghanem, Roger and Li, Jie, JOURNAL OF INTELLIGENT MATERIAL SYSTEMS AND STRUCTURES, 23, 1351-1370 (2012). (DOI: 10.1177/1045389X12447288) (abstract)

Molecular dynamics simulations of He bubble nucleation at grain boundaries, Zhang, Yongfeng and Millett, Paul C. and Tonks, Michael and Zhang, Liangzhe and Biner, Bulent, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/30/305005) (abstract)

Molecular dynamics simulation study of the diamond D-5 substructures, Kyani, Anahita and Diudea, Mircea V., CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 10, 1028-1033 (2012). (DOI: 10.2478/s11532-012-0013-6) (abstract)

Mechanical properties of graphyne and its family - A molecular dynamics investigation, Yang, Yulin and Xu, Xinmiao, COMPUTATIONAL MATERIALS SCIENCE, 61, 83-88 (2012). (DOI: 10.1016/j.commatsci.2012.03.052) (abstract)

Molecular dynamics simulations of mechanical properties for Cu(001)/Ni(001) twist boundaries, Chen, S. D. and Zhou, Y. K. and Soh, A. K., COMPUTATIONAL MATERIALS SCIENCE, 61, 239-242 (2012). (DOI: 10.1016/j.commatsci.2012.04.035) (abstract)

A unified spatio-temporal parallelization framework for accelerated Monte Carlo radiobiological modeling of electron tracks and subsequent radiation chemistry, Kalantzis, Georgios and Emfietzoglou, Dimitrios and Hadjidoukas, Panagiotis, COMPUTER PHYSICS COMMUNICATIONS, 183, 1683-1695 (2012). (DOI: 10.1016/j.cpc.2012.03.008) (abstract)

LAMMPS framework for dynamic bonding and an application modeling DNA, Svaneborg, Carsten, COMPUTER PHYSICS COMMUNICATIONS, 183, 1793-1802 (2012). (DOI: 10.1016/j.cpc.2012.03.005) (abstract)

Tuning thermal conductivity of bilayer graphene by inter-layer sp(3) bonding: A molecular dynamics study, Rajabpour, A. and Allaei, S. M. Vaez, APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4740259) (abstract)

Competing elastic and adhesive interactions govern deformation behaviors of aligned carbon nanotube arrays, Yang, Xiaodong and He, Pengfei and Gao, Huajian, APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4739414) (abstract)

Dynamical simulation of dipolar Janus colloids: Equilibrium structure and thermodynamics, Hagy, Matthew C. and Hernandez, Rigoberto, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4737432) (abstract)

Phase diagram of supercooled water confined to hydrophilic nanopores, Limmer, David T. and Chandler, David, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4737907) (abstract)

Interfacial properties of free-standing poly(3-hexylthiophene) films, Yimer, Yeneneh Y. and Dhinojwala, Ali and Tsige, Mesfin, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4736571) (abstract)

Coarse-Grained Modeling of Simple Molecules at Different Resolutions in the Absence of Good Sampling, Larini, Luca and Shea, Joan-Emma, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8337-8349 (2012). (DOI: 10.1021/jp2097263) (abstract)

AWSEM-MD: Protein Structure Prediction Using Coarse-Grained Physical Potentials and Bioinformatically Based Local Structure Biasing, Davtyan, Aram and Schafer, Nicholas P. and Zheng, Weihua and Clementi, Cecilia and Wolynes, Peter G. and Papoian, Garegin A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8494-8503 (2012). (DOI: 10.1021/jp212541y) (abstract)

Tunable Wetting of Surfaces with Ionic Functionalities, Vanzo, Davide and Bratko, Dusan and Luzar, Alenka, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15467-15473 (2012). (DOI: 10.1021/jp30443841) (abstract)

Cassie-Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram, Metastabilities, and Transition Mechanism by Atomistic Free Energy Calculations, Giacomello, Alberto and Meloni, Simone and Chinappi, Mauro and Casciola, Carlo Massimo, LANGMUIR, 28, 10764-10772 (2012). (DOI: 10.1021/la3018453) (abstract)

Contact Mechanics of Nanoparticles, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., LANGMUIR, 28, 10881-10890 (2012). (DOI: 10.1021/la301657c) (abstract)

Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG-MD) of Taxol in Worm-Like PEG-PCL Micelles, Loverde, Sharon M. and Klein, Michael L. and Discher, Dennis E., ADVANCED MATERIALS, 24, 3823-3830 (2012). (DOI: 10.1002/adma.201103192) (abstract)

Thermal conductivity, shear viscosity and specific heat of rigid water models, Mao, Yijin and Zhang, Yuwen, CHEMICAL PHYSICS LETTERS, 542, 37-41 (2012). (DOI: 10.1016/j.cplett.2012.05.044) (abstract)

Molecular modeling of mechanical stresses on proteins in glassy matrices: Formalism, Hatch, Harold W. and Debenedetti, Pablo G., JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4734007) (abstract)

Wettability of pristine and alkyl-functionalized graphane, Vanzo, Davide and Bratko, Dusan and Luzar, Alenka, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4732520) (abstract)

Effect of SiO2 substrate on the irradiation-assisted manipulation of supported graphene: a molecular dynamics study, Zhao, Shijun and Xue, Jianming and Wang, Yugang and Yan, Sha, NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/28/285703) (abstract)

Coarse-Grained Modeling of the Self-Association of Therapeutic Monoclonal Antibodies, Chaudhri, Anuj and Zarraga, Isidro E. and Kamerzell, Tim J. and Brandt, J. Paul and Patapoff, Thomas W. and Shire, Steven J. and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 8045-8057 (2012). (DOI: 10.1021/jp301140u) (abstract)

Quantum Dynamics of Light-Induced Charge Injection in a Model Dye-Nanoparticle Complex, Negre, Christian F. A. and Fuertes, Valeria C. and Belen Oviedo, M. and Oliva, Fabiana Y. and Sanchez, Cristian G., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14748-14753 (2012). (DOI: 10.1021/jp210248k) (abstract)

Molecular Dynamics Simulations of Organic Photovoltaic Materials: Structure and Dynamics of Oligothiophene, Reddy, S. Y. and Kuppa, Vikram K., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14873-14882 (2012). (DOI: 10.1021/jp212548r) (abstract)

Molecular Dynamics Simulations of Structural and Mechanical Properties of Muscovite: Pressure and Temperature Effects, Teich-McGoldrick, Stephanie L. and Greathouse, Jeffery A. and Cygan, Randall T., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 15099-15107 (2012). (DOI: 10.1021/jp303143s) (abstract)

Water and other tetrahedral liquids: order, anomalies and solvation, Jabes, B. Shadrack and Nayar, Divya and Dhabal, Debdas and Molinero, Valeria and Chakravarty, Charusita, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/28/284116) (abstract)

Graphene-Based Environmental Barriers, Guo, Fei and Silverberg, Gregory and Bowers, Shin and Kim, Sang-Pil and Datta, Dibakar and Shenoy, Vivek and Hurt, Robert H., ENVIRONMENTAL SCIENCE \& TECHNOLOGY, 46, 7717-7724 (2012). (DOI: 10.1021/es301377y) (abstract)

Deformation of inherent structures to detect long-range correlations in supercooled liquids, Mosayebi, Majid and Del Gado, Emanuela and Ilg, Patrick and Oettinger, Hans Christian, JOURNAL OF CHEMICAL PHYSICS, 137, (2012). (DOI: 10.1063/1.4732859) (abstract)

Multilayer Adsorption of Methane and Chloromethane on the Molybdenum (100) Surface, Leuty, Gary M. and Abu-Nada, Ali and Tsige, Mesfin, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14514-14525 (2012). (DOI: 10.1021/jp3042445) (abstract)

A Molecular Dynamics study of grain boundaries in YSZ: Structure, energetics and diffusion of oxygen, Gonzalez-Romero, Robert L. and Melendez, Juan J. and Gomez-Garcia, Diego and Cumbrera, Francisco L. and Dominguez-Rodriguez, Arturo, SOLID STATE IONICS, 219, 1-10 (2012). (DOI: 10.1016/j.ssi.2012.05.004) (abstract)

Shear flow of dense granular materials near smooth walls. II. Block formation and suppression of slip by rolling friction, Shojaaee, Zahra and Brendel, Lothar and Toeroek, Janos and Wolf, Dietrich E., PHYSICAL REVIEW E, 86, (2012). (DOI: 10.1103/PhysRevE.86.011302) (abstract)

Epitaxy of Prestrained Graphene on a Si-Terminated SiC(0001) Surface, Sorkin, V. and Zhang, Y. W., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 13928-13934 (2012). (DOI: 10.1021/jp301250g) (abstract)

Thermal Conductivity of Polyamide-6,6 in the Vicinity of Charged and Uncharged Graphene Layers: A Molecular Dynamics Analysis, Alaghemandi, Mohammad and Gharib-Zahedi, Mohammad Reza and Spohr, Eckhard and Boehm, Michael C., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14115-14122 (2012). (DOI: 10.1021/jp301452z) (abstract)

Synergistic effects in hydrogen-helium bubbles, Hayward, Erin and Deo, Chaitanya, JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/26/265402) (abstract)

Edge effect on thermal transport in graphene nanoribbons: A phonon localization mechanism beyond edge roughness scattering, Wang, Yan and Qiu, Bo and Ruan, Xiulin, APPLIED PHYSICS LETTERS, 101, (2012). (DOI: 10.1063/1.4732155) (abstract)

Chromosome positioning and the clustering of functionally related loci in yeast is driven by chromosomal interactions, Gehlen, Lutz R. and Gruenert, Gerd and Jones, M. Beatrix and Rodley, Chris D. and Langowski, Joerg and O'Sullivan, J. M., NUCLEUS-AUSTIN, 3, 370-383 (2012). (DOI: 10.4161/nucl.20971) (abstract)

Steered molecular dynamics simulation of peeling a carbon nanotube on silicon substrate, Peng De-Feng and Jiang Wu-Gui and Peng Chuan, ACTA PHYSICA SINICA, 61, (2012). (DOI: ) (abstract)

Characterization of the intrinsic strength between epoxy and silica using a multiscale approach, Lau, Denvid and Bueyuekoeztuerk, Oral and Buehler, Markus J., JOURNAL OF MATERIALS RESEARCH, 27, 1787-1796 (2012). (DOI: 10.1557/jmr.2012.96) (abstract)

Ductile tensile failure in metals through initiation and growth of nanosized voids, Tang, Yizhe and Bringa, Eduardo M. and Meyers, Marc A., ACTA MATERIALIA, 60, 4856-4865 (2012). (DOI: 10.1016/j.actamat.2012.05.030) (abstract)

Atomistic characterization of the chemically heterogeneous Al-Pb solid-liquid interface, Yang, Yang and Olmsted, David L. and Asta, Mark and Laird, Brian B., ACTA MATERIALIA, 60, 4960-4971 (2012). (DOI: 10.1016/j.actamat.2012.05.016) (abstract)

Size dependent thermal conductivity of single-walled carbon nanotubes, cao, Ajing and Qu, Jianmin, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4730908) (abstract)

Simulated thermal conductivity of silicon-based random multilayer thin films, Frachioni, Anthony and White, Jr., B. E., JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4733351) (abstract)

Nanomodification of gold surface by picosecond soft x-ray laser pulse, Norman, Genri and Starikov, Sergey and Stegailov, Vladimir and Fortov, Vladimir and Skobelev, Igor and Pikuz, Tatyana and Faenov, Anatoly and Tamotsu, Sataoshi and Kato, Yoshiaki and Ishino, Masahiko and Tanaka, Momoko and Hasegawa, Noboru and Nishikino, Masaharu and Ohba, Toshiuki and Kaihori, Takeshi and Ochi, Yoshihiro and Imazono, Takashi and Fukuda, Yuji and Kando, Masaki and Kawachi, Tetsuya, JOURNAL OF APPLIED PHYSICS, 112, (2012). (DOI: 10.1063/1.4731752) (abstract)

Carbon Dioxide Separation with a Two-Dimensional Polymer Membrane, Schrier, Joshua, ACS APPLIED MATERIALS \& INTERFACES, 4, 3745-3752 (2012). (DOI: 10.1021/am300867d) (abstract)

Effect of Vacancy Defects on the Young's Modulus and Fracture Strength of Graphene: A Molecular Dynamics Study, Zhu Jian and He Ming and Qiu Feng, CHINESE JOURNAL OF CHEMISTRY, 30, 1399-1404 (2012). (DOI: 10.1002/cjoc.201200505) (abstract)

A Low-Frequency Wave Motion Mechanism Enables Efficient Energy Transport in Carbon Nanotubes at High Heat Fluxes, Zhang, Xiaoliang and Hu, Ming and Poulikakos, Dimos, NANO LETTERS, 12, 3410-3416 (2012). (DOI: 10.1021/nl300261r) (abstract)

Thermal Rectification in Three-Dimensional Asymmetric Nanostructure, Lee, Jonghoon and Varshney, Vikas and Roy, Ajit K. and Ferguson, John B. and Farmer, Barry L., NANO LETTERS, 12, 3491-3496 (2012). (DOI: 10.1021/nl301006y) (abstract)

Water Desalination across Nanoporous Graphene, Cohen-Tanugi, David and Grossman, Jeffrey C., NANO LETTERS, 12, 3602-3608 (2012). (DOI: 10.1021/nl3012853) (abstract)

A continuously growing web-based interface structure databank, Erwin, N. A. and Wang, E. I. and Osysko, A. and Warner, D. H., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/5/055002) (abstract)

Friction at the tool-chip interface during orthogonal nanometric machining, Romero, P. A. and Anciaux, G. and Molinari, A. and Molinari, J. F., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/5/055007) (abstract)

Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by Molecular Dynamics Simulations, Kemper, Travis W. and Sinnott, Susan B., PLASMA PROCESSES AND POLYMERS, 9, 690-700 (2012). (DOI: 10.1002/ppap.201100197) (abstract)

Analytical W-He and H-He interatomic potentials for a W-H-He system, Li, Xiao-Chun and Shu, Xiaolin and Liu, Yi-Nan and Yu, Yi and Gao, F. and Lu, Guang-Hong, JOURNAL OF NUCLEAR MATERIALS, 426, 31-37 (2012). (DOI: 10.1016/j.jnucmat.2012.03.039) (abstract)

Molecular dynamics simulation of annealing of post-ballistic cascade remnants in silicon, Borodin, V. A., NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 282, 33-37 (2012). (DOI: 10.1016/j.nimb.2011.08.047) (abstract)

Self-assembly of DNA on a gapped carbon nanotube, Bobadilla, Alfredo D. and Seminario, Jorge M., JOURNAL OF MOLECULAR MODELING, 18, 3291-3300 (2012). (DOI: 10.1007/s00894-011-1341-8) (abstract)

Microstructure and surface roughness of graphite-like carbon films deposited on silicon substrate by molecular dynamic simulation, Huang, Deming and Pu, Jibin and Lu, Zhibin and Xue, Qunji, SURFACE AND INTERFACE ANALYSIS, 44, 837-843 (2012). (DOI: 10.1002/sia.4898) (abstract)

Molecular dynamics study of the nanoimprint process on bi-crystal Al thin films with twin boundaries, He, Yusong and Sun, Tao and Yuan, Ying and Zhang, Junjie and Yan, Yongda, MICROELECTRONIC ENGINEERING, 95, 116-120 (2012). (DOI: 10.1016/j.mee.2012.02.033) (abstract)

Graphene defect polarity dynamics, Pao, Chun-Wei and Liu, Te-Huan and Chang, Chien-Cheng and Srolovitz, David J., CARBON, 50, 2870-2876 (2012). (DOI: 10.1016/j.carbon.2012.02.055) (abstract)

Molecular dynamics simulation of thermodynamic and thermal transport properties of strontium titanate with improved potential parameters, Goh, Wen Fong and Yoon, Tiem Leong and Khan, Sohail Aziz, COMPUTATIONAL MATERIALS SCIENCE, 60, 123-129 (2012). (DOI: 10.1016/j.commatsci.2012.03.027) (abstract)

Discrete element calculations of the impact of a sand column against rigid structures, Pingle, S. M. and Fleck, N. A. and Wadley, H. N. G. and Deshpande, V. S., INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 45, 74-89 (2012). (DOI: 10.1016/j.ijimpeng.2011.10.005) (abstract)

Examining the frictional forces between mixed hydrophobic - hydrophilic alkylsilane monolayers, Rivera, Jose L. and Jennings, G. Kane and McCabe, Clare, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4729312) (abstract)

Strain-induced structural transformation of a silver nanowire, Konuk, Mine and Durukanoglu, Sondan, NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/24/245707) (abstract)

Understanding the Self-Healing Hydrophobic Recovery of High-Voltage Insulators, Shemella, Philip T. and Laino, Teodoro and Fritz, Oliver and Curioni, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 7351-7356 (2012). (DOI: 10.1021/jp300786s) (abstract)

Interlayer Structure and Dynamics of HDTMA(+)-Intercalated Rectorite with and without Water: A Molecular Dynamics Study, Zhou Jinhong and Lu Xiancai and Zhu Jianxi and Liu Xiandong and Wei Jingming and Zhou Qing and Yuan Peng and He Hongping, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 13071-13078 (2012). (DOI: 10.1021/jp303856n) (abstract)

Ab initio based empirical potential used to study the mechanical properties of molybdenum, Park, Hyoungki and Fellinger, Michael R. and Lenosky, Thomas J. and Tipton, William W. and Trinkle, Dallas R. and Rudin, Sven P. and Woodward, Christopher and Wilkins, John W. and Hennig, Richard G., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.214121) (abstract)

COLLISIONS OF POROUS CLUSTERS: A GRANULAR-MECHANICS STUDY OF COMPACTION AND FRAGMENTATION, Ringl, Christian and Bringa, Eduardo M. and Bertoldi, Dalia S. and Urbassek, Herbert M., ASTROPHYSICAL JOURNAL, 752, (2012). (DOI: 10.1088/0004-637X/752/2/151) (abstract)

Proper orthogonal decomposition of atomistic flow simulations, Grinberg, L., JOURNAL OF COMPUTATIONAL PHYSICS, 231, 5542-5556 (2012). (DOI: 10.1016/j.jcp.2012.05.007) (abstract)

Geometry and temperature effects of the interfacial thermal conductance in copper- and nickel-graphene nanocomposites, Chang, Shu-Wei and Nair, Arun K. and Buehler, Markus J., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/24/245301) (abstract)

Atomistic mechanisms of cyclic hardening in metallic glass, Deng, Chuang and Schuh, Christopher A., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4729941) (abstract)

Layer thickness dependent tensile deformation mechanisms in sub-10nm multilayer nanowires, Yuan, Fuping and Wu, Xiaolei, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4730337) (abstract)

A fundamental numerical and theoretical study for the vibrational properties of nanowires, Zhan, H. F. and Gu, Y. T., JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4729485) (abstract)

Effect of Li Doping on Diffusion and Separation of Hydrogen and Methane in Covalent Organic Frameworks, Yang, Zhanlei and Cao, Dapeng, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 12591-12598 (2012). (DOI: 10.1021/jp302175d) (abstract)

Atomistic Investigation of the Solid-Liquid Interface between the Crystalline Zinc Oxide Surface and the Liquid Tetrahydrofuran Solvent, Saba, Maria Ilenia and Calzia, Vasco and Melis, Claudio and Colombo, Luciano and Mattoni, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 12644-12648 (2012). (DOI: 10.1021/jp302700b) (abstract)

Molecular Simulation of Hydrophobin Adsorption at an Oil-Water Interface, Cheung, David L., LANGMUIR, 28, 8730-8736 (2012). (DOI: 10.1021/la300777q) (abstract)

Lithiation of silica through partial reduction, Ban, Chunmei and Kappes, Branden B. and Xu, Qiang and Engtrakul, Chaiwat and Ciobanu, Cristian V. and Dillon, Anne C. and Zhao, Yufeng, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4729743) (abstract)

Length-scale dependence of elastic strain from scattering measurements in metallic glasses, Vempati, U. K. and Valavala, P. K. and Falk, M. L. and Almer, J. and Hufnagel, T. C., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.214201) (abstract)

Structure and diffusion of nanoparticle monolayers floating at liquid/vapor interfaces: A molecular dynamics study, Cheng, Shengfeng and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4725543) (abstract)

A molecular dynamics examination of the relationship between self-diffusion and viscosity in liquid metals, Lu, Yongjun and Cheng, Hao and Chen, Min, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4723683) (abstract)

Analytical solution of the mean field Ising model for finite systems, Bertoldi, Dalia S. and Bringa, Eduardo M. and Miranda, E. N., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/22/226004) (abstract)

Shear instability of nanocrystalline silicon carbide during nanometric cutting, Goel, Saurav and Luo, Xichun and Reuben, Robert L., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4726036) (abstract)

The effects of diameter and chirality on the thermal transport in free-standing and supported carbon-nanotubes, Qiu, Bo and Wang, Yan and Zhao, Qing and Ruan, Xiulin, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4725194) (abstract)

Molecular Dynamics Simulation on Phase Transition of Ti-Al Alloy with Low Al Content, Zhang Bin and Zhang Xiaoyong and Li Chao and Zhou Kechao, RARE METAL MATERIALS AND ENGINEERING, 41, 1010-1015 (2012). (DOI: ) (abstract)

Analysis of interfacial mechanical properties of carbon nanotube-polymer composite, Zhang Zhong-Qiang and Cheng Guang-Gui and Liu Zhen and Xue Yi-Bin and Ding Jian-Ning and Ling Zhi-Yong, ACTA PHYSICA SINICA, 61, (2012). (DOI: ) (abstract)

Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations, Mortazavi, Bohayra and Remond, Yves, PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 44, 1846-1852 (2012). (DOI: 10.1016/j.physe.2012.05.007) (abstract)

Solid-solid interface reconstruction at equilibrated Ni-Al2O3 interfaces, Meltzman, Hila and Mordehai, Dan and Kaplan, Wayne D., ACTA MATERIALIA, 60, 4359-4369 (2012). (DOI: 10.1016/j.actamat.2012.04.037) (abstract)

Indentation of nanotwinned fcc metals: Implications for nanotwin stability, Bezares, Jiddu and Jiao, Shuyin and Liu, Yue and Bufford, Daniel and Lu, Lei and Zhang, Xinghang and Kulkarni, Yashashree and Asaro, Robert J., ACTA MATERIALIA, 60, 4623-4635 (2012). (DOI: 10.1016/j.actamat.2012.03.020) (abstract)

Thermal rectification in asymmetric U-shaped graphene flakes, Cheh, Jigger and Zhao, Hong, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, , (2012). (DOI: 10.1088/1742-5468/2012/06/P06011) (abstract)

Multiwavelength anomalous diffraction and diffraction anomalous fine structure to study composition and strain of semiconductor nanostructures, Favre-Nicolin, V. and Proietti, M. G. and Leclere, C. and Katcho, N. A. and Richard, M. -I. and Renevier, H., EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 208, 189-216 (2012). (DOI: 10.1140/epjst/e2012-01619-x) (abstract)

Size effects on the impact response of copper nanobeams, Chen, Zhen and Jiang, Shan and Gan, Yong and Oloriegbe, Y. S. and Sewell, Thomas D. and Thompson, Donald L., JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4723834) (abstract)

Directed Diffusion Approach for Preparing Atomistic Models of Crosslinked Epoxy for Use in Molecular Simulations, Khare, Ketan S. and Khare, Rajesh, MACROMOLECULAR THEORY AND SIMULATIONS, 21, 322-327 (2012). (DOI: 10.1002/mats.201100119) (abstract)

Molecular modeling of crosslink distribution in epoxy polymers, Bandyopadhyay, A. and Odegard, G. M., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/4/045018) (abstract)

An analytic bond-order potential for the Fe-Cu system, Hou, Huai Yu and Wang, Rong Shan and Wang, Jing Tao and Liu, Xiang Bing and Chen, Guang and Huang, Ping, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/4/045016) (abstract)

Structure identification methods for atomistic simulations of crystalline materials, Stukowski, Alexander, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/4/045021) (abstract)

Comparison of Molecular Dynamics with Classical Density Functional and Poisson-Boltzmann Theories of the Electric Double Layer in Nanochannels, Lee, Jonathan W. and Nilson, Robert H. and Templeton, Jeremy A. and Griffiths, Stewart K. and Kung, Andy and Wong, Bryan M., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2012-2022 (2012). (DOI: 10.1021/ct3001156) (abstract)

Large Thermoelectric Figure-of-Merits from SiGe Nanowires by Simultaneously Measuring Electrical and Thermal Transport Properties, Lee, Eun Kyung and Yin, Liang and Lee, Yongjin and Lee, Jong Woon and Lee, Sang Jin and Lee, Junho and Cha, Seung Nam and Whang, Dongmok and Hwang, Gyeong S. and Hippalgaonkar, Kedar and Majumdar, Arun and Yu, Choongho and Choi, Byoung Lyong and Kim, Jong Min and Kim, Kinam, NANO LETTERS, 12, 2918-2923 (2012). (DOI: 10.1021/nl300587u) (abstract)

Determination of the chemical composition of GaNAs using STEM HAADF imaging and STEM strain state analysis, Grieb, Tim and Mueller, Knut and Fritz, Rafael and Schowalter, Marco and Neugebohrn, Nils and Knaub, Nikolai and Volz, Kerstin and Rosenauer, Andreas, ULTRAMICROSCOPY, 117, 15-23 (2012). (DOI: 10.1016/j.ultramic.2012.03.014) (abstract)

Molecular Dynamics Simulations and Kapitza Conductance Prediction of Si/Au Systems Using the New Full 2NN MEAM Si/Au Cross-Potential, da Cruz, Carolina Abs and Chantrenne, Patrice and Kleber, Xavier, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 134, (2012). (DOI: 10.1115/1.4005746) (abstract)

Forced chemical mixing at Cu-Nb interfaces under severe plastic deformation, Vo, Nhon Q. and Averback, Robert S. and Ashkenazy, Yinon and Bellon, Pascal and Wang, Jian, JOURNAL OF MATERIALS RESEARCH, 27, 1621-1630 (2012). (DOI: 10.1557/jmr.2012.106) (abstract)

Derivation of kinetic coefficients by atomistic methods for studying defect behavior in Mo, Insepov, Z. and Rest, J. and Yacout, A. M. and Kuksin, A. Yu. and Norman, G. E. and Stegailov, V. V. and Starikov, S. V. and Yanilkin, A. V., JOURNAL OF NUCLEAR MATERIALS, 425, 41-47 (2012). (DOI: 10.1016/j.jnucmat.2011.08.019) (abstract)

Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys, Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.245102) (abstract)

Harmonic force field for nitro compounds, Bellido, Edson P. and Seminario, Jorge M., JOURNAL OF MOLECULAR MODELING, 18, 2805-2811 (2012). (DOI: 10.1007/s00894-011-1273-3) (abstract)

A molecular dynamics study of the thermal conductivity of nanoporous silica aerogel, obtained through negative pressure rupturing, Ng, T. Y. and Yeo, J. J. and Liu, Z. S., JOURNAL OF NON-CRYSTALLINE SOLIDS, 358, 1350-1355 (2012). (DOI: 10.1016/j.jnoncrysol.2012.03.007) (abstract)

Molecular Dynamics Study of the Mechanical Properties of Single-Crystal Bulk -Zn4Sb3: Vacancy and Temperature Effects, Li, Guodong and Li, Yao and Zhang, Qingjie and Liu, Lisheng and Zhai, Pengcheng, JOURNAL OF ELECTRONIC MATERIALS, 41, 1470-1475 (2012). (DOI: 10.1007/s11664-012-2010-0) (abstract)

Effect of solute segregation on thermal creep in dilute nanocyrstalline Cu alloys, Schaefer, Jonathan and Ashkenazy, Yinon and Albe, Karsten and Averback, Robert S., MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 546, 307-313 (2012). (DOI: 10.1016/j.msea.2012.03.078) (abstract)

Yielding behavior of copper nanowire in the presence of vacancies, Liu XiaoMing and Yang XiaoBin and Wei YueGuang, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 55, 1010-1017 (2012). (DOI: 10.1007/s11433-012-4742-5) (abstract)

Understanding formation mechanism of ZnO diatomic chain and multi-shell structure using physical mechanics: Molecular dynamics and first-principle simulations?, Wang BinBin and Wang FengChao and Zhao YaPu, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 55, 1138-1146 (2012). (DOI: 10.1007/s11433-012-4760-3) (abstract)

Effects of SiC particles on mechanical properties of SiCN-based composite by atomistic simulation, Liao, Ningbo and Ma, Guang and Zhang, Miao and Xue, Wei, COMPOSITES PART B-ENGINEERING, 43, 1739-1742 (2012). (DOI: 10.1016/j.compositesb.2012.01.058) (abstract)

Slip transfer and plastic strain accumulation across grain boundaries in Hastelloy X, Abuzaid, Wael Z. and Sangid, Michael D. and Carroll, Jay D. and Sehitoglu, Huseyin and Lambros, John, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 1201-1220 (2012). (DOI: 10.1016/j.jmps.2012.02.001) (abstract)

Atomistic simulation of twin boundaries effect on nanoindentation of Ag(111) films, Yuan, Lin and Xu, Zhenhai and Shan, Debin and Guo, Bin, APPLIED SURFACE SCIENCE, 258, 6111-6115 (2012). (DOI: 10.1016/j.apsusc.2012.03.014) (abstract)

Shock response of copper bicrystals with a Sigma 3 asymmetric tilt grain boundary, Lin, E. Q. and Shi, H. J. and Niu, L. S. and Jin, E. Z., COMPUTATIONAL MATERIALS SCIENCE, 59, 94-100 (2012). (DOI: 10.1016/j.commatsci.2012.02.025) (abstract)

A second nearest-neighbor embedded atom method interatomic potential for Li-Si alloys, Cui, Zhiwei and Gao, Feng and Cui, Zhihua and Qu, Jianmin, JOURNAL OF POWER SOURCES, 207, 150-159 (2012). (DOI: 10.1016/j.jpowsour.2012.01.145) (abstract)

Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field, Zaminpayma, Esmaeil and Mirabbaszadeh, Kavoos, COMPUTATIONAL MATERIALS SCIENCE, 58, 7-11 (2012). (DOI: 10.1016/j.commatsci.2012.01.023) (abstract)

Effect of carbon content on structural and mechanical properties of SiCN by atomistic simulations, Liao, Ningbo and Xue, Wei and Zhang, Miao, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 32, 1275-1281 (2012). (DOI: 10.1016/j.jeurceramsoc.2011.11.022) (abstract)

Molecular Dynamics Simulations of Water Structure and Diffusion in Silica Nanopores, Bourg, Ian C. and Steefel, Carl I., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11556-11564 (2012). (DOI: 10.1021/jp301299a) (abstract)

Drilling Nanopores in Graphene with Clusters: A Molecular Dynamics Study, Zhao, Shijun and Xue, Jianming and Liang, Li and Wang, Yugang and Yan, Sha, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11776-11782 (2012). (DOI: 10.1021/jp3023293) (abstract)

Molecular Dynamics Simulation of C-60 Encapsulation into Single-Walled Carbon Nanotube in Solvent Conditions, Tang, Lunjiang and Yang, Xiaoning, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 11783-11791 (2012). (DOI: 10.1021/jp302348d) (abstract)

Thermal and Transport Properties of Six Ionic Liquids: An Experimental and Molecular Dynamics Study, Liu, Hongjun and Maginn, Edward and Visser, Ann E. and Bridges, Nicholas J. and Fox, Elise B., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 51, 7242-7254 (2012). (DOI: 10.1021/ie300222a) (abstract)

Orientational Order and Alignment of Elongated Particles Induced by Shear, Boerzsoenyi, Tamas and Szabo, Balazs and Toeroes, Gabor and Wegner, Sandra and Toeroek, Janos and Somfai, Ellak and Bien, Tomasz and Stannarius, Ralf, PHYSICAL REVIEW LETTERS, 108, (2012). (DOI: 10.1103/PhysRevLett.108.228302) (abstract)

Combining molecular dynamics simulation and transition state theory to evaluate solid-liquid interfacial friction in carbon nanotube membranes, Babu, Jeetu S. and Sathian, Sarith P., PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.051205) (abstract)

Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles, Hong, Bingbing and Chremos, Alexandros and Panagiotopoulos, Athanassios Z., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4719957) (abstract)

Nucleation of the CO2 Hydrate from Three-Phase Contact Lines, Bai, Dongsheng and Chen, Guangjin and Zhang, Xianren and Wang, Wenchuan, LANGMUIR, 28, 7730-7736 (2012). (DOI: 10.1021/la300647s) (abstract)

Effect of topological disorder on structural, mechanical, and electronic properties of amorphous silicon nitride: An atomistic study, Vedula, Ravi Pramod and Anderson, Nathan L. and Strachan, Alejandro, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.205209) (abstract)

Atomistic study on the strength of symmetric tilt grain boundaries in graphene, Cao, Ajing and Yuan, Yutang, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4722786) (abstract)

Microscopic Origin of the Reduced Thermal Conductivity of Silicon Nanowires, He, Yuping and Galli, Giulia, PHYSICAL REVIEW LETTERS, 108, (2012). (DOI: 10.1103/PhysRevLett.108.215901) (abstract)

Improved Mechanical Properties of Zwitterionic Hydrogels with Hydroxyl Groups, He, Yi and Tsao, Heng-Kwong and Jiang, Shaoyi, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5766-5770 (2012). (DOI: 10.1021/jp300205m) (abstract)

Mesoscale Simulation of Proton Transport in Proton Exchange Membranes, Jorn, Ryan and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 10476-10489 (2012). (DOI: 10.1021/jp300040w) (abstract)

Atomic behavior of carbon atoms on a Si removed 3C-SiC (111) surface during the early stage of epitaxial graphene growth, Hwang, Yubin and Lee, Eung-Kwan and Choi, Heechae and Yun, Kyung-Han and Lee, Minho and Chung, Yong-Chae, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4722994) (abstract)

Chemical and topological order in shear bands of Cu64Zr36 and Cu36Zr64 glasses, Ritter, Yvonne and Albe, Karsten, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4717748) (abstract)

Amorphous Ni/Al nanoscale laminates as high-energy intermolecular reactive composites, Vishnu, Karthik Guda and Cherukara, Mathew J. and Kim, Hojin and Strachan, Alejandro, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.184206) (abstract)

Atomistic models for disordered nanoporous carbons using reactive force fields, Palmer, Jeremy C. and Gubbins, Keith E., MICROPOROUS AND MESOPOROUS MATERIALS, 154, 24-37 (2012). (DOI: 10.1016/j.micromeso.2011.08.017) (abstract)

Mechanical deformation and fracture mode of polycrystalline graphene: Atomistic simulations, Hao, Feng and Fang, Daining, PHYSICS LETTERS A, 376, 1942-1947 (2012). (DOI: 10.1016/j.physleta.2012.04.040) (abstract)

Analysis of vacancy-induced amorphization of single-layer graphene, Carpenter, Corinne and Ramasubramaniam, Ashwin and Maroudas, Dimitrios, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4717116) (abstract)

An MD Study of the Applicability of the Walden Rule and the Nernst-Einstein Model for Ionic Liquids, Liu, Hongjun and Maginn, Edward, CHEMPHYSCHEM, 13, 1701-1707 (2012). (DOI: 10.1002/cphc.201200016) (abstract)

Orientational Ordering of Ionic Liquids near a Charged Mica Surface, Payal, Rajdeep Singh and Balasubramanian, Sundaram, CHEMPHYSCHEM, 13, 1764-1771 (2012). (DOI: 10.1002/cphc.201100871) (abstract)

Constrained dynamics of localized excitations causes a non-equilibrium phase transition in an atomistic model of glass formers, Speck, Thomas and Chandler, David, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4712026) (abstract)

Temperature dependence of fluid transport in nanopores, Xu, Baoxing and Wang, Binglei and Park, Taehyo and Qiao, Yu and Zhou, Qulan and Chen, Xi, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.4712034) (abstract)

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys, Sadigh, Babak and Erhart, Paul and Stukowski, Alexander and Caro, Alfredo and Martinez, Enrique and Zepeda-Ruiz, Luis, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.184203) (abstract)

Definition and Computation of Intermolecular Contact in Liquids Using Additively Weighted Voronoi Tessellation, Isele-Holder, Rolf E. and Rabideau, Brooks D. and Ismail, Ahmed E., JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4657-4666 (2012). (DOI: 10.1021/jp3021886) (abstract)

Direct Characterization of Hydrophobic Hydration during Cold and Pressure Denaturation, Das, Payel and Matysiak, Silvina, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5342-5348 (2012). (DOI: 10.1021/jp211832c) (abstract)

Vibrational Spectra of Proximal Water in a Thermo-Sensitive Polymer Undergoing Conformational Transition Across the Lower Critical Solution Temperature, Deshmukh, Sanket A. and Sankaranarayanan, Subramanian K. R. S. and Mancini, Derrick C., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 5501-5515 (2012). (DOI: 10.1021/jp211831x) (abstract)

Formation, migration, and clustering of delocalized vacancies and interstitials at a solid-state semicoherent interface, Kolluri, Kedarnath and Demkowicz, Michael J., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.205416) (abstract)

Two-temperature nonequilibrium molecular dynamics simulation of thermal transport across metal-nonmetal interfaces, Wang, Yan and Ruan, Xiulin and Roy, Ajit K., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.205311) (abstract)

Nanoscale simple-fluid behavior under steady shear, Yong, Xin and Zhang, Lucy T., PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.051202) (abstract)

Highly efficient thermal glue for carbon nanotubes based on azide polymers, Ni, Yuxiang and Hung Le Khanh and Chalopin, Yann and Bai, Jinbo and Lebarny, Pierre and Divay, Laurent and Volz, Sebastian, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4711809) (abstract)

Reduction of spectral phonon relaxation times from suspended to supported graphene, Qiu, Bo and Ruan, Xiulin, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4712041) (abstract)

Structural and dynamic origin of the boson peak in a Cu-Zr metallic glass, Jakse, N. and Nassour, A. and Pasturel, A., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.174201) (abstract)

Deformation Behavior of Nanoscale Material Systems with Applications to Tensile, Flexural and Crack Propagation, Mohan, R. and Purohit, Y. and Liang, Y., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 9, 649-661 (2012). (DOI: 10.1166/jctn.2012.2075) (abstract)

Atomistic simulation of laser ablation of gold: Effect of pressure relaxation, Norman, G. E. and Starikov, S. V. and Stegailov, V. V., JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 114, 792-800 (2012). (DOI: 10.1134/S1063776112040115) (abstract)

Low temperature uniform plastic deformation of metallic glasses during elastic iteration, Fujita, Takeshi and Wang, Zheng and Liu, Yanhui and Sheng, Howard and Wang, Weihua and Chen, Mingwei, ACTA MATERIALIA, 60, 3741-3747 (2012). (DOI: 10.1016/j.actamat.2012.03.032) (abstract)

Variable charge many-body interatomic potentials, Shin, Yun Kyung and Shan, Tzu-Ray and Liang, Tao and Noordhoek, Mark J. and Sinnott, Susan B. and van Duin, Adri C. T. and Phillpot, Simon R., MRS BULLETIN, 37, 504-512 (2012). (DOI: 10.1557/mrs.2012.95) (abstract)

Computational aspects of many-body potentials, Plimpton, Steven J. and Thompson, Aidan P., MRS BULLETIN, 37, 513-521 (2012). (DOI: 10.1557/mrs.2012.96) (abstract)

Temperature dependence of the crystal-melt interfacial energy of metals, Jian, Zengyun and Li, Na and Zhu, Man and Chen, Ji and Chang, Fange and Jie, Wanqi, ACTA MATERIALIA, 60, 3590-3603 (2012). (DOI: 10.1016/j.actamat.2012.02.038) (abstract)

A three-dimensional discrete-grain model for the simulation of dam-break rectangular collapses: comparison between numerical results and experiments, Girolami, L. and Hergault, V. and Vinay, G. and Wachs, A., GRANULAR MATTER, 14, 381-392 (2012). (DOI: 10.1007/s10035-012-0342-3) (abstract)

A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems, Villarreal, Marcos A. and Oviedo, Oscar A. and Leiva, Ezequiel P. M., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 1744-1749 (2012). (DOI: 10.1021/ct300069d) (abstract)

Energy-based coupling of smooth particle hydrodynamics and molecular dynamics with thermal fluctuations, Ganzenmueller, G. C. and Hiermaier, S. and Steinhauser, M. O., EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 206, 51-60 (2012). (DOI: 10.1140/epjst/e2012-01586-2) (abstract)

Thermal transport within quantum-dot nanostructured semiconductors, Huang, Mei-Jiau and Chang, Tai-Ming, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 55, 2800-2806 (2012). (DOI: 10.1016/j.ijheatmasstransfer.2012.02.001) (abstract)

Anisotropy of Wetting and Spreading in Binary Cu-Pb Metallic System: Experimental Facts and MD Modeling, Timoshenko, Vadim and Bochenkov, Vladimir and Traskine, Vladimir and Protsenko, Pavel, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 21, 575-584 (2012). (DOI: 10.1007/s11665-012-0184-5) (abstract)

Replacement mechanism of methane hydrate with carbon dioxide from microsecond molecular dynamics simulations, Bai, Dongsheng and Zhang, Xianren and Chen, Guangjin and Wang, Wenchuan, ENERGY \& ENVIRONMENTAL SCIENCE, 5, 7033-7041 (2012). (DOI: 10.1039/c2ee21189k) (abstract)

Effects of crystal orientation on the tensile and shear deformation of nickel-silicon interfaces: A molecular dynamics simulation, Amini, H. and Simchi, A. and Kokabi, A. H., MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 543, 217-223 (2012). (DOI: 10.1016/j.msea.2012.02.079) (abstract)

Automated analysis of twins in hexagonal close-packed metals using molecular dynamics, Barrett, C. D. and Tschopp, M. A. and El Kadiri, H., SCRIPTA MATERIALIA, 66, 666-669 (2012). (DOI: 10.1016/j.scriptamat.2012.01.034) (abstract)

Local structural transformations in the fcc lattice in various contact interaction. Molecular dynamics study, Psakhie, S. G. and Zolnikov, K. P. and Dmitriev, A. I. and Kryzhevich, D. S. and Nikonov, A. Yu., PHYSICAL MESOMECHANICS, 15, 147-154 (2012). (DOI: 10.1134/S1029959912020026) (abstract)

Nanoscale Friction Behavior of the Ni-Film/Substrate System Under Scratching Using MD Simulation, Liu, X. M. and Liu, Z. L. and Wei, Y. G., TRIBOLOGY LETTERS, 46, 167-178 (2012). (DOI: 10.1007/s11249-012-9932-9) (abstract)

Prediction of surface and adhesion energies of nanoimprint lithography materials and anti-sticking layers by molecular dynamics simulation, Kang, Ji-Hoon and Kim, Kwang-Seop and Kim, Kyung-Woong, APPLIED SURFACE SCIENCE, 258, 5438-5442 (2012). (DOI: 10.1016/j.apsusc.2012.02.031) (abstract)

Single mode phonon scattering at carbon nanotube-graphene junction in pillared graphene structure, Lee, Jonghoon and Varshney, Vikas and Brown, Joshua S. and Roy, Ajit K. and Farmer, Barry L., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4711206) (abstract)

Energetics of residual dislocations associated with slip-twin and slip-GBs interactions, Sangid, Michael D. and Ezaz, Tawhid and Sehitoglu, Huseyin, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 542, 21-30 (2012). (DOI: 10.1016/j.msea.2012.02.023) (abstract)

Patterned graphone-a novel template for molecular packing, Reddy, C. D. and Zhang, Y. W. and Shenoy, V. B., NANOTECHNOLOGY, 23, (2012). (DOI: 10.1088/0957-4484/23/16/165303) (abstract)

Influence of temperature and crystal orientation on tool wear during single point diamond turning of silicon, Goel, Saurav and Luo, Xichun and Reuben, Robert L. and Pen, Hongmin, WEAR, 284, 65-72 (2012). (DOI: 10.1016/j.wear.2012.02.010) (abstract)

Assessment of the resonance frequency of cantilever carbon nanocones using molecular dynamics simulation, Firouz-Abadi, R. D. and Amini, H. and Hosseinian, A. R., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.4705423) (abstract)

Toward application of conformal decomposition finite elements to non-colloidal particle suspensions, Lechman, Jeremy B. and Nemer, Martin B. and Noble, David R., INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 68, 1409-1421 (2012). (DOI: 10.1002/fld.3638) (abstract)

Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations, Liu, Lianchi and Jaramillo-Botero, Andres and Goddard, III, William A. and Sun, Huai, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 3918-3925 (2012). (DOI: 10.1021/jp210135j) (abstract)

Graphene-Based Vibronic Devices, Bellido, Edson P. and Seminario, Jorge M., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8409-8416 (2012). (DOI: 10.1021/jp2080429) (abstract)

Effects of Chain Grafting Positions and Surface Coverage on Conformations of Model Reversed-Phase Liquid Chromatography Stationary Phases, Mansfield, Eric R. and Mansfield, Danielle S. and Patterson, James E. and Knotts, Thomas A., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8456-8464 (2012). (DOI: 10.1021/jp210580g) (abstract)

Metastable Sessile Nanodroplets on Nanopatterned Surfaces, Ritchie, John A. and Yazdi, Jamileh Seyed and Bratko, Dusan and Luzar, Alenka, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8634-8641 (2012). (DOI: 10.1021/jp300166h) (abstract)

Crystallization, Melting, and Structure of Water Nanoparticles at Atmospherically Relevant Temperatures, Johnston, Jessica C. and Molinero, Valeria, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 6650-6659 (2012). (DOI: 10.1021/ja210878c) (abstract)

Tunable thermal rectification in graphene nanoribbons through defect engineering: A molecular dynamics study, Wang, Yan and Chen, Siyu and Ruan, Xiulin, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3703756) (abstract)

Molecular-dynamics study of Poiseuille flow in a nanochannel and calculation of energy and momentum accommodation coefficients, Prabha, Sooraj K. and Sathian, Sarith P., PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.041201) (abstract)

Molecular dynamics simulation study on heat transport in monolayer graphene sheet with various geometries, Cao, Ajing, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.4705510) (abstract)

Modified beam theories for bending properties of nanowires considering surface/intrinsic effects and axial extension effect, Zhan, H. F. and Gu, Y. T., JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.3703673) (abstract)

Interaction between a screw dislocation and stacking faults in FCC metals, Wei, Haojie and Wei, Yueguang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 541, 38-44 (2012). (DOI: 10.1016/j.msea.2012.01.115) (abstract)

Stability of free and mineral-protected nucleic acids: Implications for the RNA world, Swadling, Jacob B. and Coveney, Peter V. and Greenwell, H. Christopher, GEOCHIMICA ET COSMOCHIMICA ACTA, 83, 360-378 (2012). (DOI: 10.1016/j.gca.2011.12.023) (abstract)

Rejection-free Monte Carlo scheme for anisotropic particles, Sinkovits, Daniel W. and Barr, Stephen A. and Luijten, Erik, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3694271) (abstract)

A comparison of methods for melting point calculation using molecular dynamics simulations, Zhang, Yong and Maginn, Edward J., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3702587) (abstract)

Reactive Molecular Dynamics Simulation of Solid Nitromethane Impact on (010) Surfaces Induced and Nonimpact Thermal Decomposition, Guo, Feng and Cheng, Xin-lu and Zhang, Hong, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 3514-3520 (2012). (DOI: 10.1021/jp211914e) (abstract)

Influence of Ion Size and Charge on Osmosis, Cannon, James and Kim, Daejoong and Maruyama, Shigeo and Shiomi, Junichiro, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 4206-4211 (2012). (DOI: 10.1021/jp2113363) (abstract)

Working Mechanism of Nanoporous Energy Absorption System under High Speed Loading, Cao, Guoxin, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 8278-8286 (2012). (DOI: 10.1021/jp3009145) (abstract)

Disorder trapping during crystallization of the B2-ordered NiAl compound, Zheng, X. Q. and Yang, Y. and Gao, Y. F. and Hoyt, J. J. and Asta, M. and Sun, D. Y., PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.041601) (abstract)

Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption, Patwardhan, Siddharth V. and Emami, Fateme S. and Berry, Rajiv J. and Jones, Sharon E. and Naik, Rajesh. R. and Deschaume, Olivier and Heinz, Hendrik and Perry, Carole C., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 6244-6256 (2012). (DOI: 10.1021/ja211307u) (abstract)

Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptide Molecules in Aqueous Solution, Feng, Jie and Slocik, Joseph M. and Sarikaya, Mehmet and Naik, Rajesh R. and Farmer, Barry L. and Heinz, Hendrik, SMALL, 8, 1049-1059 (2012). (DOI: 10.1002/smll.201102066) (abstract)

Langevin dynamics simulation of polymer-assisted virus-like assembly, Mahalik, J. P. and Muthukumar, M., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3698408) (abstract)

An enhanced entangled polymer model for dissipative particle dynamics, Sirk, Timothy W. and Slizoberg, Yelena R. and Brennan, John K. and Lisal, Martin and Andzelm, Jan W., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3698476) (abstract)

Diffusion and segregation of silver in copper Sigma 5(310) grain boundary, Divinski, Sergiy V. and Edelhoff, Henning, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.144104) (abstract)

Liquid-Ice Coexistence below the Melting Temperature for Water Confined in Hydrophilic and Hydrophobic Nanopores, Moore, Emily B. and Allen, James T. and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 7507-7514 (2012). (DOI: 10.1021/jp3012409) (abstract)

Self-irradiation of thin SiC nanowires with low-energy ions: a molecular dynamics study, Sun, Lixin and Lan, Chune and Zhao, Shijun and Xue, Jianming and Wang, Yugang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 45, (2012). (DOI: 10.1088/0022-3727/45/13/135403) (abstract)

Molecular Dynamics Simulation of Secondary Sorption Behavior of Montmorillonite Modified by Single Chain Quaternary Ammonium Cations, Zhao, Qian and Burns, Susan E., ENVIRONMENTAL SCIENCE \& TECHNOLOGY, 46, 3999-4007 (2012). (DOI: 10.1021/es202115v) (abstract)

Plastic heterogeneity in nanoscale metallic glass, Zhang, K. and Si, P. C. and Li, H. and Li, Y. F. and Jiang, Y. Y. and Zhang, S. L. and Song, X. G., PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 44, 1461-1466 (2012). (DOI: 10.1016/j.physe.2012.03.012) (abstract)

Unilateral interactions in granular packings: a model for the anisotropy modulus, Shaebani, M. Reza and Boberski, Jens and Wolf, Dietrich E., GRANULAR MATTER, 14, 265-270 (2012). (DOI: 10.1007/s10035-012-0329-0) (abstract)

Effect of monomeric sequence on transport properties of D-glucose and ascorbic acid in poly(VP-co-HEMA) hydrogels with various water contents: molecular dynamics simulation approach, Lee, Seung Geol and Koh, Wonsang and Brunello, Giuseppe F. and Choi, Ji Il and Bucknall, David G. and Jang, Seung Soon, THEORETICAL CHEMISTRY ACCOUNTS, 131, (2012). (DOI: 10.1007/s00214-012-1206-y) (abstract)

Coarse-grained molecular simulations of large biomolecules, Takada, Shoji, CURRENT OPINION IN STRUCTURAL BIOLOGY, 22, 130-137 (2012). (DOI: 10.1016/j.sbi.2012.01.010) (abstract)

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques, Aktulga, H. M. and Fogarty, J. C. and Pandit, S. A. and Grama, A. Y., PARALLEL COMPUTING, 38, 245-259 (2012). (DOI: 10.1016/j.parco.2011.08.005) (abstract)

Simulating dynamic fragmentation processes with particles and elements, Baker, K. L. and Warner, D. H., ENGINEERING FRACTURE MECHANICS, 84, 96-110 (2012). (DOI: 10.1016/j.engfracmech.2012.01.009) (abstract)

Blood-plasma separation in Y-shaped bifurcating microfluidic channels: a dissipative particle dynamics simulation study, Li, Xuejin and Popel, Aleksander S. and Karniadakis, George Em, PHYSICAL BIOLOGY, 9, (2012). (DOI: 10.1088/1478-3975/9/2/026010) (abstract)

Nanoscale Pumping of Water by AC Electric Fields, Rinne, Klaus F. and Gekle, Stephan and Bonthuis, Douwe Jan and Netz, Roland R., NANO LETTERS, 12, 1780-1783 (2012). (DOI: 10.1021/nl203614t) (abstract)

Aerosol Synthesis of Cargo-Filled Graphene Nanosacks, Chen, Yantao and Guo, Fei and Jachak, Ashish and Kim, Sang-Pil and Datta, Dibakar and Liu, Jingyu and Kulaots, Indrek and Vaslet, Charles and Jang, Hee Dong and Huang, Jiaxing and Kane, Agnes and Shenoy, Vivek B. and Hurt, Robert H., NANO LETTERS, 12, 1996-2002 (2012). (DOI: 10.1021/nl2045952) (abstract)

Investigation of molecular interaction between single-walled carbon nanotubes and conjugated polymers, Zaminpayma, Esmaeil and Mirabbaszadeh, Kavoos, POLYMER COMPOSITES, 33, 548-554 (2012). (DOI: 10.1002/pc.22182) (abstract)

Molecular dynamics investigation of Si-B-N ceramics: effects of boron content, Liao, Ningbo and Xue, Wei and Zhang, Miao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/3/035009) (abstract)

Different icosahedra in metallic glasses: Stability and response to shear transformation, Wang, C. C. and Wong, C. H., SCRIPTA MATERIALIA, 66, 610-613 (2012). (DOI: 10.1016/j.scriptamat.2012.01.018) (abstract)

A hybrid molecular continuum method using point wise coupling, Asproulis, Nikolaos and Kalweit, Marco and Drikakis, Dimitris, ADVANCES IN ENGINEERING SOFTWARE, 46, 85-92 (2012). (DOI: 10.1016/j.advengsoft.2010.10.010) (abstract)

A theoretical evaluation of the effects of carbon nanotube entanglement and bundling on the structural and mechanical properties of buckypaper, Li, Ying and Kroeger, Martin, CARBON, 50, 1793-1806 (2012). (DOI: 10.1016/j.carbon.2011.12.027) (abstract)

A fast multilevel algorithm for contact detection of arbitrarily polydisperse objects, Ogarko, V. and Luding, S., COMPUTER PHYSICS COMMUNICATIONS, 183, 931-936 (2012). (DOI: 10.1016/j.cpc.2011.12.019) (abstract)

Theoretical and numerical investigation of bending properties of Cu nanowires, Zhan, H. F. and Gu, Y. T., COMPUTATIONAL MATERIALS SCIENCE, 55, 73-80 (2012). (DOI: 10.1016/j.commatsci.2011.12.024) (abstract)

The roles of crosslinks in the buckling behaviors and load transferring mechanisms of double-walled nanotubes under compression, Peng, Bei and Li, Yong and Liu, Shen and Guo, Zaoyang and Ding, Li, COMPUTATIONAL MATERIALS SCIENCE, 55, 95-99 (2012). (DOI: 10.1016/j.commatsci.2011.12.003) (abstract)

A dissipative particle dynamics study of flow in periodically grooved nanochannels, Kasiteropoulou, D. and Karakasidis, T. E. and Liakopoulos, A., INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 68, 1156-1172 (2012). (DOI: 10.1002/fld.2599) (abstract)

Hybrid particle-field molecular dynamics simulations: Parallelization and benchmarks, Zhao, Ying and De Nicola, Antonio and Kawakatsu, Toshihiro and Milano, Giuseppe, JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 868-880 (2012). (DOI: 10.1002/jcc.22883) (abstract)

Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field, Bai, Chen and Liu, Lianchi and Sun, Huai, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 7029-7039 (2012). (DOI: 10.1021/jp300221j) (abstract)

Molecular-dynamics study of the viscous to inertial crossover in nanodroplet coalescence, Pothier, Jean-Christophe and Lewis, Laurent J., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.115447) (abstract)

Recovery of Polymer Glasses from Mechanical Perturbation, Smessaert, Anton and Rottler, Joerg, MACROMOLECULES, 45, 2928-2935 (2012). (DOI: 10.1021/ma3000253) (abstract)

Atomistic elucidation of the effect of surface roughness on curvature-dependent surface energy, surface stress, and elasticity, Mohammadi, P. and Sharma, P., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3695069) (abstract)

On-the-fly coarse-graining methodology for the simulation of chain formation of superparamagnetic colloids in strong magnetic fields, Andreu, Jordi S. and Calero, Carles and Camacho, Juan and Faraudo, Jordi, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.036709) (abstract)

Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon, Lee, Yongjin and Hwang, Gyeong S., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.125204) (abstract)

Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure, Fampiou, Ioanna and Ramasubramaniam, Ashwin, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 6543-6555 (2012). (DOI: 10.1021/jp2110117) (abstract)

Electron dynamics of shocked polyethylene crystal, Theofanis, Patrick L. and Jaramillo-Botero, Andres and Goddard, III, William A. and Mattsson, Thomas R. and Thompson, Aidan P., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.094109) (abstract)

Analytical bond-order potential for the cadmium telluride binary system, Ward, D. K. and Zhou, X. W. and Wong, B. M. and Doty, F. P. and Zimmerman, J. A., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.115206) (abstract)

Explicit all-atom modeling of realistically sized ligand-capped nanocrystals, Kaushik, Ananth P. and Clancy, Paulette, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3689973) (abstract)

Lowering liquid-solid interfacial thermal resistance with nanopatterned surfaces, Issa, K. M. and Mohamad, A. A., PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.031602) (abstract)

Quadrupolar spectra of nuclear spins in strained InxGa1-xAs quantum dots, Bulutay, Ceyhun, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.115313) (abstract)

Evaporation rate of water in hydrophobic confinement, Sharma, Sumit and Debenedetti, Pablo G., PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 4365-4370 (2012). (DOI: 10.1073/pnas.1116167109) (abstract)

Local Structure Evolution and its Connection to Thermodynamic and Transport Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Water Mixtures by Molecular Dynamics Simulations, Zhong, Xiujuan and Fan, Zhen and Liu, Zhiping and Cao, Dapeng, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 3249-3263 (2012). (DOI: 10.1021/jp3001543) (abstract)

Signatures of fragile-to-strong transition in a binary metallic glass-forming liquid, Lad, K. N. and Jakse, N. and Pasturel, A., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3692610) (abstract)

Self-Assembly Behavior of Thermoresponsive Bis-Solvophilic Linear Block Terpolymers: A Simulation Study, Moultos, Othonas and Gergidis, Leonidas N. and Vlahos, Costas, MACROMOLECULES, 45, 2570-2579 (2012). (DOI: 10.1021/ma2025573) (abstract)

Phase separation and rotor self-assembly in active particle suspensions, Schwarz-Linek, J. and Valeriani, C. and Cacciuto, A. and Cates, M. E. and Marenduzzo, D. and Morozov, A. N. and Poon, W. C. K., PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 4052-4057 (2012). (DOI: 10.1073/pnas.1116334109) (abstract)

Atomic scale characterization of the conformational dynamics of a thermo-sensitive and a non-thermo-sensitive oligomer using vibrational spectra obtained from molecular dynamics, Deshmukh, Sanket A. and Sankaranarayanan, Subramanian K. R. S. and Mancini, Derrick C., POLYMER, 53, 1306-1320 (2012). (DOI: 10.1016/j.polymer.2012.01.022) (abstract)

Kinetic Monte Carlo and cellular particle dynamics simulations of multicellular systems, Flenner, Elijah and Janosi, Lorant and Barz, Bogdan and Neagu, Adrian and Forgacs, Gabor and Kosztin, Ioan, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.031907) (abstract)

Role of Solvation Dynamics and Local Ordering of Water in Inducing Conformational Transitions in Poly(N-isopropylacrylamide) Oligomers through the LCST, Deshmukh, Sanket A. and Sankaranarayanan, Subramanian K. R. S. and Suthar, Kamlesh and Mancini, Derrick C., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2651-2663 (2012). (DOI: 10.1021/jp210788u) (abstract)

Proton Transport Pathways in NiFe-Hydrogenase, Sumner, Isaiah and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2917-2926 (2012). (DOI: 10.1021/jp208512y) (abstract)

Site-Selective Cu Deposition on Pt Dendrimer-Encapsulated Nanoparticles: Correlation of Theory and Experiment, Carino, Emily V. and Kim, Hyun You and Henkelman, Graeme and Crooks, Richard M., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 4153-4162 (2012). (DOI: 10.1021/ja209115e) (abstract)

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics, Manzano, Hegoi and Pellenq, Roland J. M. and Ulm, Franz-Josef and Buehler, Markus J. and van Duin, Adri C. T., LANGMUIR, 28, 4187-4197 (2012). (DOI: 10.1021/la204338m) (abstract)

Carbon isotope doping induced interfacial thermal resistance and thermal rectification in graphene, Pei, Qing-Xiang and Zhang, Yong-Wei and Sha, Zhen-Dong and Shenoy, Vivek B., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3692173) (abstract)

Interlayer shear effect on multilayer graphene subjected to bending, Shen, YongKuan and Wu, HengAn, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3693390) (abstract)

Tensile deformation induced structural rearrangement in amorphous silicon nitride, Liao, N. and Xue, W. and Yang, P. and Zhang, M., JOURNAL OF STRUCTURAL CHEMISTRY, 53, 215-219 (2012). (DOI: 10.1134/S0022476612020023) (abstract)

Numerical and experimental modeling of jet formation during a high-velocity oblique impact of metal plates, Kiselev, S. P. and Mali, V. I., COMBUSTION EXPLOSION AND SHOCK WAVES, 48, 214-225 (2012). (DOI: 10.1134/S0010508212020116) (abstract)

A coarse-grained model for beta-D-glucose based on force matching, Markutsya, Sergiy and Kholod, Yana A. and Devarajan, Ajitha and Windus, Theresa L. and Gordon, Mark S. and Lamm, Monica H., THEORETICAL CHEMISTRY ACCOUNTS, 131, (2012). (DOI: 10.1007/s00214-012-1162-6) (abstract)

Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation, An, Q. and Han, W. Z. and Luo, S. N. and Germann, T. C. and Tonks, D. L. and Goddard, III, W. A., JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.3692079) (abstract)

Effects of heat treatment and contact resistance on the thermal conductivity of individual multiwalled carbon nanotubes using a Wollaston wire thermal probe, Bifano, Michael F. P. and Park, Jungkyu and Kaul, Pankaj B. and Roy, Ajit K. and Prakash, Vikas, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.3691607) (abstract)

Kapitza conductance of symmetric tilt grain boundaries in graphene, Cao, Ajing and Qu, Jianmin, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.3692078) (abstract)

Radiation interaction with tilt grain boundaries in beta-SiC, Swaminathan, Narasimhan and Wojdyr, Marcin and Morgan, Dane D. and Szlufarska, Izabela, JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.3693036) (abstract)

Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding, Compton, Owen C. and Cranford, Steven W. and Putz, Karl W. and An, Zhi and Brinson, L. Catherine and Buehler, Markus J. and Nguyen, SonBinh T., ACS NANO, 6, 2008-2019 (2012). (DOI: 10.1021/nn202928w) (abstract)

Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions, Bealing, Clive R. and Baumgardner, William J. and Choi, Joshua J. and Hanrath, Tobias and Hennig, Richard G., ACS NANO, 6, 2118-2127 (2012). (DOI: 10.1021/nn3000466) (abstract)

Optimal Length Scales Emerging from Shear Load Transfer in Natural Materials: Application to Carbon-Based Nanocomposite Design, Wei, Xiaoding and Naraghi, Mohammad and Espinosa, Horacio D., ACS NANO, 6, 2333-2344 (2012). (DOI: 10.1021/nn204506d) (abstract)

Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions, French, William R. and Iacovella, Christopher R. and Cummings, Peter T., ACS NANO, 6, 2779-2789 (2012). (DOI: 10.1021/nn300276m) (abstract)

Dynamical stability of iron under high-temperature and high-pressure conditions, Kong, L. T. and Li, J. F. and Shi, Q. W. and Huang, H. J. and Zhao, K., EPL, 97, (2012). (DOI: 10.1209/0295-5075/97/56004) (abstract)

Performance of mesoscale modeling methods for predicting rheological properties of charged polystyrene/water suspensions, Schunk, P. R. and Pierce, F. and Lechman, J. B. and Grillet, A. M. and Veld, P. J. In't and Weiss, H. and Stoltz, C. and Heine, D. R., JOURNAL OF RHEOLOGY, 56, 353-384 (2012). (DOI: 10.1122/1.3690105) (abstract)

The melting and freezing of KI nanoparticles confined within zigzag single-walled carbon nanotubes based on molecular dynamics simulations, Wang, Yin and Shao, Jingling and Zhu, Xiaolei, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 983, 38-44 (2012). (DOI: 10.1016/j.comptc.2011.12.019) (abstract)

Molecular Dynamics Simulations of Silica Nanoparticles Grafted with Poly(ethylene oxide) Oligomer Chains, Hong, Bingbing and Panagiotopoulos, Athanassios Z., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2385-2395 (2012). (DOI: 10.1021/jp2112582) (abstract)

The impact of a variety of point defects on the inception of plastic deformation in dislocation-free metals, Salehinia, I. and Bahr, D. F., SCRIPTA MATERIALIA, 66, 339-342 (2012). (DOI: 10.1016/j.scriptamat.2011.11.028) (abstract)

Atomistic simulations of intersection cross-slip nucleation in L1(2) Ni3Al, Rao, S. I. and Dimiduk, D. M. and Parthasarathy, T. A. and Uchic, M. D. and Woodward, C., SCRIPTA MATERIALIA, 66, 410-413 (2012). (DOI: 10.1016/j.scriptamat.2011.12.002) (abstract)

Thermal transport across carbon nanotubes connected by molecular linkers, Liu, Jun and Alhashme, Mohamed and Yang, Ronggui, CARBON, 50, 1063-1070 (2012). (DOI: 10.1016/j.carbon.2011.10.014) (abstract)

Effect of defects on fracture strength of graphene sheets, Wang, M. C. and Yan, C. and Ma, L. and Hu, N. and Chen, M. W., COMPUTATIONAL MATERIALS SCIENCE, 54, 236-239 (2012). (DOI: 10.1016/j.commatsci.2011.10.032) (abstract)

Investigating the deformation of nanocrystalline copper with microscale kinematic metrics and molecular dynamics, Tucker, Garritt J. and Tiwari, Shreevant and Zimmerman, Jonathan A. and McDowell, David L., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 471-486 (2012). (DOI: 10.1016/j.jmps.2011.11.007) (abstract)

Implementing molecular dynamics on hybrid high performance computers - Particle-particle particle-mesh, Brown, W. Michael and Kohlmeyer, Axel and Plimpton, Steven J. and Tharrington, Arnold N., COMPUTER PHYSICS COMMUNICATIONS, 183, 449-459 (2012). (DOI: 10.1016/j.cpc.2011.10.012) (abstract)

Interpenetrating networks in Zr-Cu-Al and Zr-Cu metallic glasses, Wang, C. C. and Wong, C. H., INTERMETALLICS, 22, 13-16 (2012). (DOI: 10.1016/j.intermet.2011.10.022) (abstract)

Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion, Schaefer, Jonathan and Albe, Karsten, SCRIPTA MATERIALIA, 66, 315-317 (2012). (DOI: 10.1016/j.scriptamat.2011.11.031) (abstract)

Nanoparticle Geometrical Effect on Structure, Dynamics and Anisotropic Viscosity of Polyethylene Nanocomposites, Li, Ying and Kroeger, Martin and Liu, Wing Kam, MACROMOLECULES, 45, 2099-2112 (2012). (DOI: 10.1021/ma202289a) (abstract)

Enhanced thermoelectric performance of graphene nanoribbons, Zheng, H. and Liu, H. J. and Tan, X. J. and Lv, H. Y. and Pan, L. and Shi, J. and Tang, X. F., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3689780) (abstract)

Nitrogen doping and vacancy effects on the mechanical properties of graphene: A molecular dynamics study, Mortazavi, Bohayra and Ahzi, Said and Toniazzo, Valerie and Remond, Yves, PHYSICS LETTERS A, 376, 1146-1153 (2012). (DOI: 10.1016/j.physleta.2011.11.034) (abstract)

Mechanical behavior of linear amorphous polymers: Comparison between molecular dynamics and finite-element simulations, Solar, Mathieu and Meyer, Hendrik and Gauthier, Christian and Fond, Christophe and Benzerara, Olivier and Schirrer, Robert and Baschnagel, Joerg, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.021808) (abstract)

Thermal boundary resistance at the graphene-graphene interface estimated by molecular dynamics simulations, Konatham, D. and Papavassiliou, D. V. and Striolo, A., CHEMICAL PHYSICS LETTERS, 527, 47-50 (2012). (DOI: 10.1016/j.cplett.2012.01.007) (abstract)

Nanoparticle manipulation by thermal gradient, Wei, Ning and Wang, Hui-Qiong and Zheng, Jin-Cheng, NANOSCALE RESEARCH LETTERS, 7, (2012). (DOI: 10.1186/1556-276X-7-154) (abstract)

Evidence of active regions for ion transport in lithium silicate glasses using the isoconfigurational ensemble, Montani, R. A. and Balbuena, C. and Frechero, M. A., SOLID STATE IONICS, 209, 5-8 (2012). (DOI: 10.1016/j.ssi.2011.12.009) (abstract)

Computational Studies for Reduced Graphene Oxide in Hydrogen-Rich Environment, Abolfath, Ramin M. and Cho, Kyeongjae, JOURNAL OF PHYSICAL CHEMISTRY A, 116, 1820-1827 (2012). (DOI: 10.1021/jp2107439) (abstract)

Molecular Dynamics Simulations of Interactions between Polyanilines in Their Inclusion Complexes with beta-Cyclodextrins, Tallury, Syamal S. and Smyth, Margaret B. and Cakmak, Enes and Pasquinelli, Melissa A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 2023-2030 (2012). (DOI: 10.1021/jp206745q) (abstract)

Reversible Control of the Orientation of Iodine Molecules inside the AlPO4-11 Crystals, Hu, Juanmei and Wang, Dingdi and Guo, Wenhao and Du, Shengwang and Tang, Z. K., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4423-4430 (2012). (DOI: 10.1021/jp210451q) (abstract)

A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential, Petersen, Matt K. and Kumar, Revati and White, Henry S. and Voth, Gregory A., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4903-4912 (2012). (DOI: 10.1021/jp210252g) (abstract)

Twisting graphene nanoribbons into carbon nanotubes, Kit, O. O. and Tallinen, T. and Mahadevan, L. and Timonen, J. and Koskinen, P., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.085428) (abstract)

Kinetic nanofriction: a mechanism transition from quasi-continuous to ballistic-like Brownian regime, Jafary-Zadeh, Mehdi and Reddy, Chilla Damodara and Sorkin, Viacheslav and Zhang, Yong-Wei, NANOSCALE RESEARCH LETTERS, 7, (2012). (DOI: 10.1186/1556-276X-7-148) (abstract)

Crystal nucleation and the solid-liquid interfacial free energy, Baidakov, Vladimir G. and Tipeev, Azat O., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3678214) (abstract)

A generalized solid-state nudged elastic band method, Sheppard, Daniel and Xiao, Penghao and Chemelewski, William and Johnson, Duane D. and Henkelman, Graeme, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3684549) (abstract)

Molecular Simulations of Wetting of a Rough Surface by an Oily Fluid: Effect of Topology, Chemistry, and Droplet Size on Wetting Transition Rates, Savoy, Elizabeth S. and Escobedo, Fernando A., LANGMUIR, 28, 3412-3419 (2012). (DOI: 10.1021/la203921h) (abstract)

Single-file diffusion and kinetics of template-assisted assembly of colloids, Mondal, Chandana and Sengupta, Surajit, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.020402) (abstract)

Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: A molecular simulation study, Soni, Nipun J. and Lin, Po-Han and Khare, Rajesh, POLYMER, 53, 1015-1019 (2012). (DOI: 10.1016/j.polymer.2011.12.051) (abstract)

Molecular Dynamics Simulations of Ion-Bombarded Graphene, Bellido, Edson P. and Seminario, Jorge M., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4044-4049 (2012). (DOI: 10.1021/jp208049t) (abstract)

Dynamics of Confined Reactive Water in Smectite Clay-Zeolite Composites, Pitman, Michael C. and van Duin, Adri C. T., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 3042-3053 (2012). (DOI: 10.1021/ja208894m) (abstract)

Dynamics near a liquid-liquid phase transition in a non-tetrahedral liquid: The case of gallium, Cajahuaringa, Samuel and de Koning, Maurice and Antonelli, Alex, JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3684550) (abstract)

Hydrophobic Drying and Hysteresis at Different Length Scales by Molecular Dynamics Simulations, Lei, Yajie and Leng, Yongsheng, LANGMUIR, 28, 3152-3158 (2012). (DOI: 10.1021/la203646f) (abstract)

Interchain Monomer Contact Probability in Two-Dimensional Polymer Solutions, Schulmann, N. and Meyer, H. and Wittmer, J. P. and Johner, A. and Baschnagel, J., MACROMOLECULES, 45, 1646-1651 (2012). (DOI: 10.1021/ma300085a) (abstract)

Bridging the rheology of granular flows in three regimes, Chialvo, Sebastian and Sun, Jin and Sundaresan, Sankaran, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.021305) (abstract)

Reduced-order molecular-dynamics model for polystyrene by equivalent-structure coarse graining, Srivastava, Anand and Ghosh, Somnath, PHYSICAL REVIEW E, 85, (2012). (DOI: 10.1103/PhysRevE.85.026702) (abstract)

Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes, Tan, Xiaojian and Liu, Huijun and Wen, Yanwei and Lv, Hongyan and Pan, Lu and Shi, Jing and Tang, Xinfeng, NANOSCALE RESEARCH LETTERS, 7, 1-7 (2012). (DOI: 10.1186/1556-276X-7-116) (abstract)

Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in alpha-Fe, Tschopp, M. A. and Solanki, K. N. and Gao, F. and Sun, X. and Khaleel, M. A. and Horstemeyer, M. F., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.064108) (abstract)

Computing Free Energy of a Large-Scale Allosteric Transition in Adenylate Kinase Using All Atom Explicit Solvent Simulations, Potoyan, Davit A. and Zhuravlev, Pavel I. and Papoian, Garegin A., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1709-1715 (2012). (DOI: 10.1021/jp209980b) (abstract)

Topology-dominated dynamic wetting of the precursor chain in a hydrophilic interior corner, Yuan, Quanzi and Zhao, Ya-Pu, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 468, 310-322 (2012). (DOI: 10.1098/rspa.2011.0305) (abstract)

Free energy landscapes for homogeneous nucleation of ice for a monatomic water model, Reinhardt, Aleks and Doye, Jonathan P. K., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3677192) (abstract)

Structure of a 2 degrees (010) Cu twist boundary interface and the segregation of vacancies and He atoms, Martinez, Enrique and Hirth, John P. and Nastasi, Michael and Caro, Alfredo, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.060101) (abstract)

Self-assembly of free-standing graphene nano-ribbons, Pang, Andrew Li Jian and Sorkin, Viacheslav and Zhang, Yong-Wei and Srolovitz, David J., PHYSICS LETTERS A, 376, 973-977 (2012). (DOI: 10.1016/j.physleta.2011.12.039) (abstract)

van der Waals density functional study of CO2 binding in zeolitic imidazolate frameworks, Ray, Keith G. and Olmsted, David and He, Ning and Houndonougbo, Yao and Laird, Brian B. and Asta, Mark, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.085410) (abstract)

Experimental and Computational Study of the Effect of Alcohols on the Solution and Adsorption Properties of a Nonionic Symmetric Triblock Copolymer, Liu, Xiaomeng and He, Feng and Salas, Carlos and Pasquinelli, Melissa A. and Genzer, Jan and Rojas, Orlando J., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1289-1298 (2012). (DOI: 10.1021/jp207190c) (abstract)

Glass Forming Ability and Alloying Effect of a Noble-Metal-Based Glass Former, Goncalves, Luis G. V. and DaSilva, Claudio J. and Rino, Jose P., JOURNAL OF PHYSICAL CHEMISTRY B, 116, 1356-1359 (2012). (DOI: 10.1021/jp208244n) (abstract)

Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic, Pascal, Tod A. and Lin, Shiang-Tai and Goddard, III, William A. and Jung, Yousung, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 294-298 (2012). (DOI: 10.1021/jz201612y) (abstract)

Molecular Dynamics Study of Slip Behaviors: Role of a Soft Attractive Tail, Kim, Sangrak, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 60, 625-627 (2012). (DOI: 10.3938/jkps.60.625) (abstract)

Variation of adhesive force in the nanoscale contact, Duan Fang-Li and Wang Guang-Jian and Qiu He-Bing, ACTA PHYSICA SINICA, 61, (2012). (DOI: ) (abstract)

Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties, Manzano, Hegoi and Moeini, Sina and Marinelli, Francis and van Duin, Adri C. T. and Ulm, Franz-Josef and Pellenq, Roland J. -M., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 2208-2215 (2012). (DOI: 10.1021/ja209152n) (abstract)

Specific Material Recognition by Small Peptides Mediated by the Interfacial Solvent Structure, Schneider, Julian and Ciacchi, Lucio Colombi, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 2407-2413 (2012). (DOI: 10.1021/ja210744g) (abstract)

Molecular dynamics simulation of ion focusing and crowdion formation in self-ion-irradiated Fe, Chen, Di and Shao, Lin, NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 272, 33-36 (2012). (DOI: 10.1016/j.nimb.2011.01.027) (abstract)

Dynamical behavior of the kink motion in carbon nanotubes, Li, X. Y. and Zhang, K. W. and Peng, X. Y. and Li, S. M. and Tan, X. J. and Zhong, J. X., EUROPEAN PHYSICAL JOURNAL B, 85, (2012). (DOI: 10.1140/epjb/e2012-20769-y) (abstract)

Formation of twins in sapphire under shock wave loading: Atomistic simulations, Kuksin, A. Yu. and Yanilkin, A. V., JOURNAL OF APPLIED PHYSICS, 111, (2012). (DOI: 10.1063/1.36813211) (abstract)

Shear induced chemical mixing in heterogeneous systems, Ashkenazy, Yinon and Vo, Nhon Q. and Schwen, Daniel and Averback, Robert S. and Bellon, Pascal, ACTA MATERIALIA, 60, 984-993 (2012). (DOI: 10.1016/j.actamat.2011.11.014) (abstract)

Gliding at interface during thin film buckling: A coupled atomistic/elastic approach, Ruffini, A. and Durinck, J. and Colin, J. and Coupeau, C. and Grilhe, J., ACTA MATERIALIA, 60, 1259-1267 (2012). (DOI: 10.1016/j.actamat.2011.11.041) (abstract)

Core structure of a screw dislocation in Ti from density functional theory and classical potentials, Ghazisaeidi, M. and Trinkle, D. R., ACTA MATERIALIA, 60, 1287-1292 (2012). (DOI: 10.1016/j.actamat.2011.11.024) (abstract)

New interatomic potential for computation of mechanical and thermodynamic properties of uranium in a wide range of pressures and temperatures, Smirnova, D. E. and Starikov, S. V. and Stegailov, V. V., PHYSICS OF METALS AND METALLOGRAPHY, 113, 107-116 (2012). (DOI: 10.1134/S0031918X12020147) (abstract)

Designing Nanoparticle Translocation through Membranes by Computer Simulations, Ding, Hong-ming and Tian, Wen-de and Ma, Yu-qiang, ACS NANO, 6, 1230-1238 (2012). (DOI: 10.1021/nn2038862) (abstract)

Nanowire Failure: Long = Brittle and Short = Ductile, Wu, Zhaoxuan and Zhang, Yong-Wei and Jhon, Mark H. and Gao, Huajian and Srolovitz, David J., NANO LETTERS, 12, 910-914 (2012). (DOI: 10.1021/nl203980u) (abstract)

Modeling of radiation hardening in ferritic/martensitic steel using multi-scale approach, Kumar, N. Naveen and Durgaprasad, P. V. and Dutta, B. K. and Dey, G. K., COMPUTATIONAL MATERIALS SCIENCE, 53, 258-267 (2012). (DOI: 10.1016/j.commatsci.2011.08.035) (abstract)

Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulations, Mortazavi, Bohayra and Remond, Yves and Ahzi, Said and Toniazzo, Valerie, COMPUTATIONAL MATERIALS SCIENCE, 53, 298-302 (2012). (DOI: 10.1016/j.commatsci.2011.08.018) (abstract)

Mechanical Properties of Graphene Nanobuds: A Molecular Dynamics Study, Zheng, Yongping and Xu, Lanqing and Fan, Zheyong and Wei, Ning and Lu, Yu and Huang, Zhigao, CURRENT NANOSCIENCE, 8, 89-96 (2012). (DOI: ) (abstract)

Nitrogen doping and curvature effects on thermal conductivity of graphene: A non-equilibrium molecular dynamics study, Mortazavi, Bohayra and Rajabpour, Ali and Ahzi, Said and Remond, Yves and Allaei, S. Mehdi Vaez, SOLID STATE COMMUNICATIONS, 152, 261-264 (2012). (DOI: 10.1016/j.ssc.2011.11.035) (abstract)

Orientation dependence of the nucleation and growth of partial dislocations and possible twinning mechanisms in aluminum, Daphalapurkar, Nitin P. and Ramesh, K. T., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 60, 277-294 (2012). (DOI: 10.1016/j.jmps.2011.10.009) (abstract)

Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium, Ohkubo, Takahiro and Kidena, Koh and Takimoto, Naohiko and Ohira, Akihiro, JOURNAL OF MOLECULAR MODELING, 18, 533-540 (2012). (DOI: 10.1007/s00894-011-1091-7) (abstract)

Effect of Chain Stiffness on Nanoparticle Segregation in Polymer/Nanoparticle Blends Near a Substrate, Padmanabhan, Venkat and Frischknecht, Amalie L. and Mackay, Michael E., MACROMOLECULAR THEORY AND SIMULATIONS, 21, 98-105 (2012). (DOI: 10.1002/mats.201100048) (abstract)

Molecular Dynamics Investigation of the Thermo-Responsive Polymer Poly(N-isopropylacrylamide), Alaghemandi, Mohammad and Spohr, Eckhard, MACROMOLECULAR THEORY AND SIMULATIONS, 21, 106-112 (2012). (DOI: 10.1002/mats.201100071) (abstract)

Effects of 3d Transition Metal Elements in the B2-FeAl Structure, Chen, P. -H. and Tang, T. and Long, Y., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 43A, 757-762 (2012). (DOI: 10.1007/s11661-011-0893-7) (abstract)

A deformation-fluctuation hybrid method for fast evaluation of elastic constants with many-body potentials, Zhen, Yubao and Chu, Chengbiao, COMPUTER PHYSICS COMMUNICATIONS, 183, 261-265 (2012). (DOI: 10.1016/j.cpc.2011.09.006) (abstract)

A molecular dynamics implementation of the 3D Mercedes-Benz water model, Hynninen, T. and Dias, C. L. and Mkrtchyan, A. and Heinonen, V. and Karttunen, M. and Foster, A. S. and Ala-Nissila, T., COMPUTER PHYSICS COMMUNICATIONS, 183, 363-369 (2012). (DOI: 10.1016/j.cpc.2011.09.008) (abstract)

Molecular dynamics simulation study of the growth of a rough amorphous carbon film by the grazing incidence of energetic carbon atoms, Joe, Minwoong and Moon, Myoung-Woon and Oh, Jungsoo and Lee, Kyu-Hwan and Lee, Kwang-Ryeol, CARBON, 50, 404-410 (2012). (DOI: 10.1016/j.carbon.2011.08.053) (abstract)

Influence of chemisorption on the thermal conductivity of graphene nanoribbons, Chien, Shih-Kai and Yang, Yue-Tzu and Chen, Cha'o-Kuang, CARBON, 50, 421-428 (2012). (DOI: 10.1016/j.carbon.2011.08.056) (abstract)

Prediction of 3D elastic moduli and Poisson's ratios of pillared graphene nanostructures, Sihn, Sangwook and Varshney, Vikas and Roy, Ajit K. and Farmer, Barry L., CARBON, 50, 603-611 (2012). (DOI: 10.1016/j.carbon.2011.09.019) (abstract)

Thickness of Hydroxyapatite Nanocrystal Controls Mechanical Properties of the Collagen-Hydroxyapatite Interface, Qin, Zhao and Gautieri, Alfonso and Nair, Arun K. and Inbar, Hadass and Buehler, Markus J., LANGMUIR, 28, 1982-1992 (2012). (DOI: 10.1021/la204052a) (abstract)

Shear viscosity enhancement in water-nanoparticle suspensions, Balasubramanian, Ganesh and Sen, Swarnendu and Puri, Ishwar K., PHYSICS LETTERS A, 376, 860-863 (2012). (DOI: 10.1016/j.physleta.2011.12.041) (abstract)

Accelerating molecular monte carlo simulations using distance and orientation-dependent energy tables: Tuning from atomistic accuracy to smoothed ``coarse-grained'' models, Lettieri, Steven and Zuckerman, Daniel M., JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 268-275 (2012). (DOI: 10.1002/jcc.21970) (abstract)

Dynamics of solvent-free grafted nanoparticles, Chremos, Alexandros and Panagiotopoulos, Athanassios Z. and Koch, Donald L., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3679442) (abstract)

Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains, Pal, Souvik and Balasubramanian, Ganesh and Puri, Ishwar K., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3678848) (abstract)

Melting and superheating of sI methane hydrate: Molecular dynamics study, Smirnov, Grigory S. and Stegailov, Vladimir V., JOURNAL OF CHEMICAL PHYSICS, 136, (2012). (DOI: 10.1063/1.3679860) (abstract)

Fast protocol for equilibration of entangled and branched polymer chains, Sliozberg, Yelena R. and Andzelm, Jan W., CHEMICAL PHYSICS LETTERS, 523, 139-143 (2012). (DOI: 10.1016/j.cplett.2011.12.040) (abstract)

Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions, Goldman, Nir and Fried, Laurence E., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 2198-2204 (2012). (DOI: 10.1021/jp206768x) (abstract)

Shock-Induced Inelastic Deformation in Oriented Crystalline Pentaerythritol Tetranitrate, Eason, Reilly M. and Sewell, Thomas D., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 2226-2239 (2012). (DOI: 10.1021/jp206826d) (abstract)

Multiscale modeling of size-dependent elastic properties of carbon nanotube/polymer nanocomposites with interfacial imperfections, Yang, Seunghwa and Yu, Suyoung and Kyoung, Woomin and Han, Do-Suck and Cho, Maenghyo, POLYMER, 53, 623-633 (2012). (DOI: 10.1016/j.polymer.2011.11.052) (abstract)

Properties of Random Block Copolymer Morphologies: Molecular Dynamics and Single-Chain-in-Mean-Field Simulations, Steinmueller, Birger and Mueller, Marcus and Hambrecht, Keith R. and Smith, Grant D. and Bedrov, Dmitry, MACROMOLECULES, 45, 1107-1117 (2012). (DOI: 10.1021/ma202311e) (abstract)

Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates, An, Qi and Luo, Sheng-Nian and Goddard, III, William A. and Han, W. Z. and Arman, B. and Johnson, William L., APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3675909) (abstract)

Enhancing and tuning phonon transport at vibrationally mismatched solid-solid interfaces, English, Timothy S. and Duda, John C. and Smoyer, Justin L. and Jordan, Donald A. and Norris, Pamela M. and Zhigilei, Leonid V., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.035438) (abstract)

An adaptive hierarchical domain decomposition method for parallel contact dynamics simulations of granular materials, Shojaaee, Zahra and Shaebani, M. Reza and Brendel, Lothar and Toeroek, Janos and Wolf, Dietrich E., JOURNAL OF COMPUTATIONAL PHYSICS, 231, 612-628 (2012). (DOI: 10.1016/j.jcp.2011.09.024) (abstract)

Role of Confinement and Surface Affinity on Filling Mechanisms and Sorption Hysteresis of Water in Nanopores, de la Llave, Ezequiel and Molinero, Valeria and Scherlis, Damian A., JOURNAL OF PHYSICAL CHEMISTRY C, 116, 1833-1840 (2012). (DOI: 10.1021/jp206580z) (abstract)

Improbability of Void Growth in Aluminum via Dislocation Nucleation under Typical Laboratory Conditions, Nguyen, L. D. and Warner, D. H., PHYSICAL REVIEW LETTERS, 108, (2012). (DOI: 10.1103/PhysRevLett.108.035501) (abstract)

Rheology of Ring Polymer Melts: From Linear Contaminants to Ring-Linear Blends, Halverson, Jonathan D. and Grest, Gary S. and Grosberg, Alexander Y. and Kremer, Kurt, PHYSICAL REVIEW LETTERS, 108, (2012). (DOI: 10.1103/PhysRevLett.108.038301) (abstract)

A Many-Body Dissipative Particle Dynamics Study of Forced Water-Oil Displacement in Capillary, Chen, Chen and Zhuang, Lin and Li, Xuefeng and Dong, Jinfeng and Lu, Juntao, LANGMUIR, 28, 1330-1336 (2012). (DOI: 10.1021/la204207s) (abstract)

Layer-by-Layer Assembly of Polyelectrolyte Chains and Nanoparticles on Nanoporous Substrates: Molecular Dynamics Simulations, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., LANGMUIR, 28, 1531-1538 (2012). (DOI: 10.1021/la203940w) (abstract)

Energy-based yield criterion for PMMA from large-scale molecular dynamics simulations, Jaramillo, Eugenio and Wilson, Nathaniel and Christensen, Stephen and Gosse, Jonathan and Strachan, Alejandro, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.024114) (abstract)

Mechanical properties of nanocrystalline copper under thermal load, Choi, Yongsoo and Park, Youngho and Hyun, Sangil, PHYSICS LETTERS A, 376, 758-762 (2012). (DOI: 10.1016/j.physleta.2011.12.027) (abstract)

Molecular dynamics study of vapor-liquid equilibria and transport properties of sodium and lithium based on EAM potentials, Metya, Atanu K. and Hens, Abhiram and Singh, Jayant K., FLUID PHASE EQUILIBRIA, 313, 16-24 (2012). (DOI: 10.1016/j.fluid.2011.08.026) (abstract)

Theoretical study of breaking and slipping processes for HMX/graphite interface, Long, Y. and Liu, Y. G. and Nie, F. D. and Chen, J., APPLIED SURFACE SCIENCE, 258, 2384-2392 (2012). (DOI: 10.1016/j.apsusc.2011.10.052) (abstract)

Molecular dynamics simulations of ramp-compressed copper, Higginbotham, A. and Hawreliak, J. and Bringa, E. M. and Kimminau, G. and Park, N. and Reed, E. and Remington, B. A. and Wark, J. S., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.024112) (abstract)

Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect, Andreoni, Wanda and Curioni, Alessandro and Kroes, Jaap M. H. and Pietrucci, Fabio and Groening, Oliver, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 269-275 (2012). (DOI: 10.1021/jp208501b) (abstract)

Computer Simulations of Gas Diffusion in Polystyrene-C-60 Fullerene Nanocomposites Using Trajectory Extending Kinetic Monte Carlo Method, Hanson, Ben and Pryamitsyn, Victor and Ganesan, Venkat, JOURNAL OF PHYSICAL CHEMISTRY B, 116, 95-103 (2012). (DOI: 10.1021/jp209294t) (abstract)

Ionic Aggregate Structure in Ionomer Melts: Effect of Molecular Architecture on Aggregates and the Ionomer Peak, Hall, Lisa M. and Seitz, Michelle E. and Winey, Karen I. and Opper, Kathleen L. and Wagener, Kenneth B. and Stevens, Mark J. and Frischknecht, Amalie L., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 574-587 (2012). (DOI: 10.1021/ja209142b) (abstract)

Interatomic potential for uranium in a wide range of pressures and temperatures, Smirnova, D. E. and Starikov, S. V. and Stegailov, V. V., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/1/015702) (abstract)

Temperature-pressure-induced solid-solid < 100 > to < 110 > reorientation in FCC metallic nanowire: a molecular dynamic study, Sutrakar, Vijay Kumar and Mahapatra, D. Roy and Pillai, A. C. R., JOURNAL OF PHYSICS-CONDENSED MATTER, 24, (2012). (DOI: 10.1088/0953-8984/24/1/015401) (abstract)

Deformation and spallation of shocked Cu bicrystals with Sigma 3 coherent and symmetric incoherent twin boundaries, Han, W. Z. and An, Q. and Luo, S. N. and Germann, T. C. and Tonks, D. L. and Goddard, III, W. A., PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.024107) (abstract)

Computational study on entanglement length and pore size of carbon nanotube buckypaper, Li, Ying and Kroeger, Martin, APPLIED PHYSICS LETTERS, 100, (2012). (DOI: 10.1063/1.3675912) (abstract)

Understanding controls on interfacial wetting at epitaxial graphene: Experiment and theory, Zhou, Hua and Ganesh, P. and Presser, Volker and Wander, Matthew C. F. and Fenter, Paul and Kent, Paul R. C. and Jiang, De-en and Chialvo, Ariel A. and McDonough, John and Shuford, Kevin L. and Gogotsi, Yury, PHYSICAL REVIEW B, 85, (2012). (DOI: 10.1103/PhysRevB.85.035406) (abstract)

Analysis of the solvation structure of rubidium bromide under nanoconfinement, Phillips, Katherine A. and Palmer, Jeremy C. and Gubbins, Keith E., MOLECULAR SIMULATION, 38, 1209-1220 (2012). (DOI: 10.1080/08927022.2012.713484) (abstract)

Shear viscosity of linear alkanes through molecular simulations: quantitative tests for n-decane and n-hexadecane, Payal, Rajdeep Singh and Balasubramanian, S. and Rudra, Indranil and Tandon, Kunj and Mahlke, Ingo and Doyle, David and Cracknell, Roger, MOLECULAR SIMULATION, 38, 1234-1241 (2012). (DOI: 10.1080/08927022.2012.702423) (abstract)

Thirty-five years of biomolecular simulation: development of methodology, force fields and software, van Gunsteren, Wilfred F. and Dolenc, Jozica, MOLECULAR SIMULATION, 38, 1271-1281 (2012). (DOI: 10.1080/08927022.2012.701744) (abstract)

Developing Performance-Portable Molecular Dynamics Kernels in OpenCL, Pennycook, S. J. and Jarvis, S. A., 2012 SC COMPANION: HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SCC), , 386-395 (2012). (DOI: 10.1109/SC.Companion.2012.58) (abstract)

ATOMISTIC MECHANISMS OF ENHANCING ENERGY CONVERSION EFFICIENCY OF NANOSTRUCTURED THERMOELECTRICS, Hu, Ming and Zhang, Xiaoliang and Giapis, Konstantinos P. and Poulikakos, Dimos, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 4, PTS A AND B, , 1695-1702 (2012). (DOI: ) (abstract)

HEAT DISSIPATION MECHANISM AT SUPPORTED CNT-CNT JUNCTIONS, Chen, Liang and Kumar, Satish, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2012, VOL 1, , 559-566 (2012). (DOI: ) (abstract)

ANHARMONIC PHONON DISPERSION RELATIONS, GROUP VELOCITIES, AND BRANCH-DEPENDENT SPECIFIC HEAT CAPACITIES MEASURED DIRECTLY FROM MOLECULAR DYNAMICS SIMULATIONS AT FINITE TEMPERATURES, English, Timothy S. and Kenny, Thomas W. and Smoyer, Justin L. and Baker, Christopher H. and Le, Nam Q. and Duda, John C. and Norris, Pamela M. and Hopkins, Patrick E., PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2012, VOL 1, , 617-624 (2012). (DOI: ) (abstract)

Modeling the initial stage of crosslinked aromatic hydrocarbon polymer pyrolysis, Desai, Tapan and Lawson, John and Keblinski, Pawel, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2012, VOL 2, , 197-203 (2012). (DOI: ) (abstract)

MOLECULAR DYNAMICS OF CRACK GROWTH IN NICKEL AND NICKEL-ALUMINUM BI-METALLIC INTERFACE SYSTEM UNDER CYCLIC LOADING, Purohit, Yojna and Mohan, Ram, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 11, , 693-702 (2012). (DOI: ) (abstract)

ROLE OF EDGE CHIRALITY AND ISOTOPE DOPING IN THERMAL TRANSPORT AND THERMAL RECTIFICATION IN GRAPHENE NANORIBBONS, Wang, Yan and Ruan, Xiulin, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, , 315-322 (2012). (DOI: ) (abstract)

VIBRATIONAL CONTRIBUTION TO THERMAL CONDUCTIVITY OF SILICON NEAR SOLID-LIQUID TRANSITION, Baker, Christopher H. and Wu, Chengping and Salaway, Richard N. and Zhigilei, Leonid V. and Norris, Pamela M., PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, , 351-355 (2012). (DOI: ) (abstract)

THERMAL CONDUCTIVITY OF CRYSTALLINE NANOPOROUS SILICON USING MOLECULAR DYNAMICS SIMULATIONS, Fang, Jin and Pilon, Laurent, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, , 377-386 (2012). (DOI: ) (abstract)

THERMAL TRANSPORT ACROSS CARBON NANOTUBE CONNECTED BY MOLECULAR LINKERS, Liu, Jun and Alhashme, Mohamed and Yang, Ronggui, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, , 395-396 (2012). (DOI: ) (abstract)

MOLECULAR DYNAMICS MODELING OF THERMAL CONDUCTANCE AT ATOMICALLY CLEAN AND DISORDERED SILICON/ALUMINUM INTERFACES, Choi, Woon Ih and Kim, Kwiseon and Narurmanchi, Sreekant, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2011, VOL 10, PTS A AND B, , 397-404 (2012). (DOI: ) (abstract)

PHONON TRANSPORT IN CARBON NANOTUBE AEROGELS, Hu, Lin and Chen, Haibin and Coloyan, Gabriella and McGaughey, Alan J. H., PROCEEDINGS OF THE ASME MICRO/NANOSCALE HEAT AND MASS TRANSFER INTERNATIONAL CONFERENCE, 2012, , 555-558 (2012). (DOI: ) (abstract)

THE EFFECTS OF DIAMETER AND CHIRALITY IN THE THERMAL TRANSPORT IN FREE-STANDING AND SUPPORTED CARBON-NANOTUBES, Qiu, Bo and Wang, Yan and Zhao, Qing and Ruan, Xiulin, PROCEEDINGS OF THE ASME MICRO/NANOSCALE HEAT AND MASS TRANSFER INTERNATIONAL CONFERENCE, 2012, , 633-638 (2012). (DOI: ) (abstract)

THERMOMECHANICAL BEHAVIOR OF GAN NANOWIRES DURING TENSILE LOADING AND UNLOADING, Jung, Kwangsub and Cho, Maenghyo and Zhou, Min, PROCEEDINGS OF THE ASME MICRO/NANOSCALE HEAT AND MASS TRANSFER INTERNATIONAL CONFERENCE, 2012, , 785-788 (2012). (DOI: ) (abstract)

MASSIVELY PARALLEL GRANULAR MEDIA MODELING OF ROBOT-TERRAIN INTERACTIONS, Mukherjee, Rudranarayan M. and Houlihan, Ryan, PROCEEDINGS OF THE ASME INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, VOL 6, , 71-78 (2012). (DOI: ) (abstract)

LASER SHOCK INDUCED NANO-PATTERNING OF GRAPHENE, Li, Ji and Cheng, Gary J. and Zhang, Rongjun and Jiang, Hanqing, PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2012, , 545-551 (2012). (DOI: ) (abstract)

AFM-BASED NANOINDENTATION PROCESS: A COMPARATIVE STUDY, Promyoo, Rapeepan and El-Mounayri, Hazim and Varahramyan, Kody, PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2012, , 869-878 (2012). (DOI: ) (abstract)

Nanostructures Length Effect on Phase Transition Phenomena of Ultra-thin Liquid Film from a Nanostructured Surface: A Molecular Dynamics Study, Morshed, A. K. M. M. and Paul, T. C. and Khan, Jamil A., PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS AND MINICHANNELS 2011, VOL 2, , 237-244 (2012). (DOI: ) (abstract)

OSMOSIS AND SOLUTE SIZE: A MOLECULAR DYNAMICS STUDY, Cannon, James and Kim, Daejoong and Maruyama, Shigeo and Shiomi, Junichiro, PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS AND MINICHANNELS 2011, VOL 2, , 245-248 (2012). (DOI: ) (abstract)

PHYSICAL MECHANISMS OF THERMAL TRANSPORT IN NANOFLUIDS, Shelton, John and Pyrtle, III, Frank, PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS AND MINICHANNELS 2011, VOL 2, , 255-258 (2012). (DOI: ) (abstract)

UNUSUAL SCALING OBSERVATIONS IN THE QUALITY FACTORS OF CANTILEVERED CARBON NANOTUBE RESONATORS, Vallabhaneni, Ajit K. and Rhoads, Jeffrey F. and Ruan, Xiulin and Murthy, Jayathi Y., PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION 2010, VOL 11, , 205-211 (2012). (DOI: ) (abstract)

MODELING OF COHESIVE ZONE AND CRACK GROWTH IN Ni-Al THIN-FILM USING MD-XFEM BASED APPROACH, Singh, Gaurav and Sutrakar, Vijay Kumar and Mahapatra, D. Roy, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION (IMECE 2010), VOL 9, , 543-551 (2012). (DOI: ) (abstract)

Molecular Dynamics Investigation on Temperature-dependent Thermal Expansion and Elastic Properties of Gallium Nitride Nanorods, Yan, Han and Gan, Zhiyin and Liu, Sheng, 2012 13TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY \& HIGH DENSITY PACKAGING (ICEPT-HDP 2012), , 1617-1619 (2012). (DOI: ) (abstract)

Molecular Dynamic Simulation Study of Stress Memorization in Si Dislocations, Shen, Tzer-Min and Tung, Yen-Tien and Cheng, Ya-Yun and Chiou, Da-Chin and Chen, Chia-Yi and Wu, Ching-Chang and Sheu, Y. M. and Tsai, Han-Ting and Huang, C. M. and Hsieh, G. and Tsai, Gino and Fung, Samuel and Wu, Jeff and Diaz, Carlos H., 2012 IEEE INTERNATIONAL ELECTRON DEVICES MEETING (IEDM), , (2012). (DOI: ) (abstract)

MOLECULAR DYNAMICS OF CRACK PROPAGATION IN NICKEL AND NICKEL-ALUMINUM BIMETAL INTERFACE, Purohit, Yojna and Mohan, Ram, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION 2010, VOL 12, , 7-16 (2012). (DOI: ) (abstract)

MULTISCALE THERMAL TRANSPORT ACROSS SOLID-SOLID INTERFACES, Balasubramanian, Ganesh and Kappiyoor, Ravi and Puri, Ishwar K., PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION 2010, VOL 4, , 209-213 (2012). (DOI: ) (abstract)

Molecular Dynamics Study on Formation of Carbon Nanotube X-Shaped Junction by Heat Welding, Yang, Xueming and Chen, Dongci, MATERIALS PROCESSING TECHNOLOGY II, PTS 1-4, 538-541, 1460-1463 (2012). (DOI: 10.4028/www.scientific.net/AMR.538-541.1460) (abstract)

Ionic Liquids in Electrospray Propulsion Systems, Prince, Benjamin D. and Fritz, Bruce A. and Chiu, Yu-Hui, IONIC LIQUIDS: SCIENCE AND APPLICATIONS, 1117, 27-49 (2012). (DOI: ) (abstract)

Parallelization and Optimization of Molecular Dynamics Simulation on Many Integrated Core, Yin, Qian and Luo, Ruiyi and Guo, Ping, PROCEEDINGS OF THE 2012 EIGHTH INTERNATIONAL CONFERENCE ON COMPUTATIONAL INTELLIGENCE AND SECURITY (CIS 2012), , 209-213 (2012). (DOI: 10.1109/CIS.2012.54) (abstract)

Application Data Prefetching on the IBM Blue Gene/Q Supercomputer, Chung, I-Hsin and Kim, Changhoan and Wen, Hui-Fang and Cong, Guojing, 2012 INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC), , (2012). (DOI: ) (abstract)

Alleviating Scalability Issues of Checkpointing Protocols, Riesen, Rolf and Ferreira, Kurt and Da Silva, Dilma and Lemarinier, Pierre and Arnold, Dorian and Bridges, Patrick G., 2012 INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SC), , (2012). (DOI: ) (abstract)

Determination of the Minimum Depth of Cut in Nanometric Machining using Molecular Dynamics Simulation, Oluwajobi, Akinjide and Chen, Xun, ADVANCES IN ABRASIVE TECHNOLOGY XV, 565, 570-575 (2012). (DOI: 10.4028/www.scientific.net/AMR.565.570) (abstract)

Distributed Infrastructure for Multiscale Computing, Zasada, Stefan J. and Mamonski, Mariusz and Groen, Derek and Borgdorff, Joris and Saverchenko, Ilya and Piontek, Tomasz and Kurowski, Krzysztof and Coveney, Peter V., 2012 IEEE/ACM 16TH INTERNATIONAL SYMPOSIUM ON DISTRIBUTED SIMULATION AND REAL TIME APPLICATIONS (DS-RT), , 65-74 (2012). (DOI: 10.1109/DS-RT.2012.17) (abstract)

Thermal expansion behaviors and phase transitions of HMX polymorphs via ReaxFF molecular dynamics simulations, Zhou Ting-Ting and Huang Feng-Lei, ACTA PHYSICA SINICA, 61, (2012). (DOI: 10.7498/aps.61.246501) (abstract)

Molecular Dynamics Simulations of the Glass Transition Temperature of Amorphous Cellulose, Zhang, Xiumei and Tschopp, M. A. and Shi, Sheldon Q. and Cao, Jun, GREEN POWER, MATERIALS AND MANUFACTURING TECHNOLOGY AND APPLICATIONS II, 214, 7-11 (2012). (DOI: 10.4028/www.scientific.net/AMM.214.7) (abstract)

Elastic depinning transition for superconductor vortices, Di Scala, N. and Olive, E. and Lansac, Y. and Fily, Y. and Soret, J. C., 26TH INTERNATIONAL CONFERENCE ON LOW TEMPERATURE PHYSICS (LT26), PTS 1-5, 400, (2012). (DOI: 10.1088/1742-6596/400/2/022015) (abstract)

Investigating robustness of interatomic potentials with universal interface, Jelinek, Bohumir and Solanki, Kiran and Peters, John F. and Felicelli, Sergio D., IUPAP C20 CONFERENCE ON COMPUTATIONAL PHYSICS (CCP 2011), 402, (2012). (DOI: 10.1088/1742-6596/402/1/012006) (abstract)

Collision of Polymer Nano Droplets: Molecular Dynamics Study, Kim, Sangrak, PROCEEDINGS OF THE 25TH WORKSHOP ON COMPUTER SIMULATION STUDIES IN CONDENSED MATTER PHYSICS, 34, 66-69 (2012). (DOI: 10.1016/j.phpro.2012.05.011) (abstract)

Solder Joint Grain Boundary Structure and Diffusivity via Molecular Dynamics Simulations, Basaran, Cemal and Sellers, Michael S. and Schultz, Andrew J. and Kofke, David A. and Lee, Yongchang, 2012 13TH IEEE INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS (ITHERM), , 514-517 (2012). (DOI: ) (abstract)

Calculation of inter-plane thermal resistance of few-layer graphene from equilibrium molecular dynamics simulations, Ni, Y. and Chalopin, Y. and Volz, S., 6TH EUROPEAN THERMAL SCIENCES CONFERENCE (EUROTHERM 2012), 395, (2012). (DOI: 10.1088/1742-6596/395/1/012106) (abstract)

Thermal conductivity and Kapitza resistance of diameter modulated SiC nanowires, a molecular dynamics study, Termentzidis, K. and Barreteau, T. and Ni, Y. and Huedro, H. and Delaye, A-L and Zianni, X. and Chalopin, Y. and Chantrenne, P. and Volz, S., 6TH EUROPEAN THERMAL SCIENCES CONFERENCE (EUROTHERM 2012), 395, (2012). (DOI: 10.1088/1742-6596/395/1/012107) (abstract)

UNCERTAINTY QUANTIFICATION IN MD SIMULATIONS. PART I: FORWARD PROPAGATION, Rizzi, F. and Najm, H. N. and Debusschere, B. J. and Sargsyan, K. and Salloum, M. and Adalsteinsson, H. and Knio, O. M., MULTISCALE MODELING \& SIMULATION, 10, 1428-1459 (2012). (DOI: 10.1137/110853169) (abstract)

High-Resolution Simulation of Turbulent Collision of Cloud Droplets, Rosa, Bogdan and Parishani, Hossein and Ayala, Orlando and Wang, Lian-Ping and Grabowski, Wojciech W., PARALLEL PROCESSING AND APPLIED MATHEMATICS, PT II, 7204, 401-410 (2012). (DOI: ) (abstract)

A Directional Rotational Relaxation Model for Nitrogen Using Molecular Dynamics Simulation, Valentini, Paolo and Zhang, Chongling and Schwartzentruber, Thomas E., 28TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS 2012, VOLS. 1 AND 2, 1501, 519-526 (2012). (DOI: 10.1063/1.4769583) (abstract)

Molecular Dynamics Simulation of Deposition and Growth of Cu Thin Film on Si Substrate, Zhang, Jun and Liu, Chong and Shu, Yonghua and Fan, Jing, 28TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS 2012, VOLS. 1 AND 2, 1501, 919-925 (2012). (DOI: 10.1063/1.4769640) (abstract)

Effect of chain length on nanoscratching of polystyrene A molecular dynamics study, Zhang, Junjie and Du, Kai and Xu, Fangda and Sun, Tao and Tang, Yongjian, 6TH INTERNATIONAL SYMPOSIUM ON ADVANCED OPTICAL MANUFACTURING AND TESTING TECHNOLOGIES: DESIGN, MANUFACTURING, AND TESTING OF SMART STRUCTURES, MICRO- AND NANO- OPTICAL DEVICES, AND SYSTEMS, 8418, (2012). (DOI: 10.1117/12.971202) (abstract)

Helicity Induced Thermal Conductivity Reduction in Superlattice Nanowires, Varshney, Vikas and Roy, Ajit K. and Lee, Jonghoon and Dudis, Douglas S. and Farmer, Barry L., PHONONS 2012: XIV INTERNATIONAL CONFERENCE ON PHONON SCATTERING IN CONDENSED MATTER, 1506, 28-34 (2012). (DOI: 10.1063/1.4772520) (abstract)

Mechanical properties of hydrogen functionalized graphyne-a molecular dynamics investigation, Yang, Yulin and Fan, Zheyong and Wei, Ning and Zheng, Yongping, ADVANCED MANUFACTURING TECHNOLOGY, PTS 1-4, 472-475, 1813-1817 (2012). (DOI: 10.4028/www.scientific.net/AMR.472-475.1813) (abstract)

Comparison studies of large-scale conventional molecular dynamics simulation on parallel machines, Wang, Yun-Che and Wu, Chun-Yi and Chung, I-Hsin, 2012 IEEE 14TH INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING AND COMMUNICATIONS \& 2012 IEEE 9TH INTERNATIONAL CONFERENCE ON EMBEDDED SOFTWARE AND SYSTEMS (HPCC-ICESS), , 959-963 (2012). (DOI: 10.1109/HPCC.2012.139) (abstract)

Highly Efficient Benzannulation of Poly(phenylene ethynylene)s, Arslan, Hasan and Saathoff, Jonathan D. and Bunck, David N. and Clancy, Paulette and Dichtel, William R., ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 12051-12054 (2012). (DOI: 10.1002/anie.201206964) (abstract)

Modeling thermoelectric transport in organic materials, Wang, Dong and Shi, Wen and Chen, Jianming and Xi, Jinyang and Shuai, Zhigang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 16505-16520 (2012). (DOI: 10.1039/c2cp42710a) (abstract)

Grinding Surface Creation Simulation using Finite Element Method and Molecular Dynamics, Chen, Xun and Oepoez, Tahsin Tecelli and Oluwajobi, Akinjide, ADVANCES IN MATERIALS PROCESSING X, 500, 314-319 (2012). (DOI: 10.4028/www.scientific.net/AMR.500.314) (abstract)

Molecular dynamics simulation of the ablation process in ultrashort pulsed laser machining of polycrystalline diamond, Li, Zengqiang and Wang, Jun and Wu, Qi, ADVANCES IN MATERIALS PROCESSING X, 500, 351-356 (2012). (DOI: 10.4028/www.scientific.net/AMR.500.351) (abstract)

Extended graphynes: simple scaling laws for stiffness, strength and fracture, Cranford, Steven W. and Brommer, Dieter B. and Buehler, Markus J., NANOSCALE, 4, 7797-7809 (2012). (DOI: 10.1039/c2nr31644g) (abstract)

Shape, chirality and internal order of freely suspended nematic nanodroplets, Vanzo, Davide and Ricci, Matteo and Berardi, Roberto and Zannoni, Claudio, SOFT MATTER, 8, 11790-11800 (2012). (DOI: 10.1039/c2sm27114a) (abstract)

Temperature dependence of the structure and shear response of a Sigma 11 asymmetric tilt grain boundary in copper from molecular-dynamics, Fensin, S. J. and Asta, M. and Hoagland, R. G., PHILOSOPHICAL MAGAZINE, 92, 4320-4333 (2012). (DOI: 10.1080/14786435.2012.705911) (abstract)

Influence of geometry in nanometric cutting single-crystal copper via MD simulation, Zhao, Hongwei and Zhang, Lin and Zhang, Peng and Shi, Chengli, ADVANCED DESIGN TECHNOLOGY, 421, 123-128 (2012). (DOI: 10.4028/www.scientific.net/AMR.421.123) (abstract)

Calculation of melting curve of aluminum under pressure through molecular dynamics simulations, Li, Jinxi and Han, Zhiqiang, ADVANCED DESIGN TECHNOLOGY, 421, 151-155 (2012). (DOI: 10.4028/www.scientific.net/AMR.421.151) (abstract)

Analytical model of dislocation nucleation on a near-surface void under tensile surface stress, Pohjonen, Aarne S. and Djurabekova, Flyura and Kuronen, Antti and Fitzgerald, Steven P. and Nordlund, Kai, PHILOSOPHICAL MAGAZINE, 92, 3994-4010 (2012). (DOI: 10.1080/14786435.2012.700415) (abstract)

Pressure free sintering of silver nanoparticles to silver substrate using weakly binding ligands, Durairaj, Rajkumar and Ashayer, Roya and Kotadia, Hiren R. and Haria, Neil and Lorenz, Chris and Mokhtari, Omid and Mannan, Samjid H., 2012 12TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), , (2012). (DOI: ) (abstract)

A MECHANICAL ROUTE TO CARBON NANOSCROLLS, Jayasena, B. and Subbiah, S. and Reddy, C. D., 2012 12TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), , (2012). (DOI: ) (abstract)

Influence of Pre-exsiting Surface Defects on the Vibrational Properties of Ag Nanowires, Zhan, Haifei and Gu, Yuantong and Yarlagadda, Prasad K. D. V. and Yan, Cheng, 2012 12TH IEEE CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO), , (2012). (DOI: ) (abstract)

Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum, Insepov, Zeke and Rest, Jeffrey and Yacout, Abdellatif M. and Ye, Bei and Yun, Di and Kuksin, Alexey Y. and Norman, Genri E. and Stegailov, Vladimir V. and Yanilkin, Alexey V., ACTINIDES AND NUCLEAR ENERGY MATERIALS, 1444, 15-21 (2012). (DOI: 10.1557/opl.2012.1478) (abstract)

Multiscale Modeling of Irradiation Induced Hardening in Iron Alloys, Mastorakos, Ioannis N. and Zbib, Hussein M. and Li, Dongsheng and Khaleel, Mohamed A. and Sun, Xin, ACTINIDES AND NUCLEAR ENERGY MATERIALS, 1444, 43-48 (2012). (DOI: 10.1557/opl.2012.1424) (abstract)

Exploring the influence of organic species on pre- and post-nucleation calcium carbonate, Raiteri, Paolo and Demichelis, Raffaella and Gale, Julian D. and Kellermeier, Matthias and Gebauer, Denis and Quigley, David and Wright, Louise B. and Walsh, Tiffany R., FARADAY DISCUSSIONS, 159, 61-85 (2012). (DOI: 10.1039/c2fd20052j) (abstract)

Size-dependent melting behavior of iron nanoparticles by replica exchange molecular dynamics, Shu, Qiang and Yang, Yang and Zhai, Ying-teng and Sun, D. Y. and Xiang, H. J. and Gong, X. G., NANOSCALE, 4, 6307-6311 (2012). (DOI: 10.1039/c2nr30853c) (abstract)

A Fast Parallel Implementation of Molecular Dynamics with the Morse Potential on a Heterogeneous Petascale Supercomputer, Wu, Qiang and Yang, Canqun and Wang, Feng and Xue, Jingling, 2012 IEEE 26TH INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS \& PHD FORUM (IPDPSW), , 140-149 (2012). (DOI: 10.1109/IPDPSW.2012.13) (abstract)

Multiband Tight-Binding Model for Strained and Bilayer Graphene from DFT Calculations, Boykin, T. B. and Luisier, M. and Kharche, N. and Jaing, X. and Nayak, S. K. and Martini, A. and Klimeck, G., 2012 15TH INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE), , (2012). (DOI: ) (abstract)

Brittle ductile transition in carbon nanotube bundles, Cornwell, Charles F. and Welch, Charles R., MOLECULAR SIMULATION, 38, 1032-1037 (2012). (DOI: 10.1080/08927022.2012.685940) (abstract)

The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations, Zhang, Yong and Maginn, Edward J., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 12157-12164 (2012). (DOI: 10.1039/c2cp41964e) (abstract)

Precipitate strengthening in nanostructured metallic material composites, Abdolrahim, N. and Mastorakos, I. N. and Zbib, H. M., PHILOSOPHICAL MAGAZINE LETTERS, 92, 597-607 (2012). (DOI: 10.1080/09500839.2012.704153) (abstract)

Cluster-ion bombardment studies to reveal the amorphization mode in strained Si0.8Ge0.2, Martin, Michael S. and Chen, Di and Thompson, Phillip E. and Wang, Xuemei and Chu, Wei-Kan and Cagin, Tahir and Shao, Lin, PHILOSOPHICAL MAGAZINE LETTERS, 92, 625-632 (2012). (DOI: 10.1080/09500839.2012.705034) (abstract)

Signatures of the Rayleigh-Plateau Instability Revealed by Imposing Synthetic Perturbations on Nanometer-Sized Liquid Metals on Substrates, Fowlkes, Jason and Horton, Scott and Fuentes-Cabrera, Miguel and Rack, Philip D., ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 8768-8772 (2012). (DOI: 10.1002/anie.201202113) (abstract)

Role of surface ligands in nanoparticle permeation through a model membrane: a coarse-grained molecular dynamics simulations study, Song, Bo and Yuan, Huajun and Jameson, Cynthia J. and Murad, Sohail, MOLECULAR PHYSICS, 110, 2181-2195 (2012). (DOI: 10.1080/00268976.2012.668964) (abstract)

Thermoelectric properties of armchair and zigzag silicene nanoribbons, Pan, L. and Liu, H. J. and Tan, X. J. and Lv, H. Y. and Shi, J. and Tang, X. F. and Zheng, G., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 13588-13593 (2012). (DOI: 10.1039/c2cp42645e) (abstract)

Mechanistic study of droplets coalescence in Pickering emulsions, Fan, Heng and Striolo, Alberto, SOFT MATTER, 8, 9533-9538 (2012). (DOI: 10.1039/c2sm26416a) (abstract)

Effects of spherical fullerene nanoparticles on a dipalmitoyl phosphatidylcholine lipid monolayer: a coarse grain molecular dynamics approach, Chiu, Chi-cheng and Shinoda, Wataru and DeVane, Russell H. and Nielsen, Steven O., SOFT MATTER, 8, 9610-9616 (2012). (DOI: 10.1039/c2sm26357b) (abstract)

Molecular Origins of Homogeneous Crystal Nucleation, Yi, Peng and Rutledge, Gregory C., ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 3, 3, 157-182 (2012). (DOI: 10.1146/annurev-chembioeng-062011-081029) (abstract)

Density of States-Based Molecular Simulations, Singh, Sadanand and Chopra, Manan and de Pablo, Juan J., ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 3, 3, 369-394 (2012). (DOI: 10.1146/annurev-chembioeng-062011-081032) (abstract)

Fracture during high-velocity impact of copper plates: a molecular dynamics study, Rawat, S. and Warrier, M. and Chaturvedi, S. and Chavan, V. M., 23RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY (AIRAPT-23), 377, (2012). (DOI: 10.1088/1742-6596/377/1/012104) (abstract)

Excitation of characteristic modes of a crystal during solid fracture at high tensile pressure, Rawat, S. and Warrier, M. and Raju, D. and Chaturvedi, S. and Chavan, V. M., 23RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY (AIRAPT-23), 377, (2012). (DOI: 10.1088/1742-6596/377/1/012107) (abstract)

Interatomic potential parameters for molecular dynamics simulations of RDX using a reactive force field: A validation study, Warrier, M. and Pahari, P. and Chaturvedi, S., 23RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY (AIRAPT-23), 377, (2012). (DOI: 10.1088/1742-6596/377/1/012100) (abstract)

Biomolecular Simulation: A Computational Microscope for Molecular Biology, Dror, Ron O. and Dirks, Robert M. and Grossman, J. P. and Xu, Huafeng and Shaw, David E., ANNUAL REVIEW OF BIOPHYSICS, VOL 41, 41, 429-452 (2012). (DOI: 10.1146/annurev-biophys-042910-155245) (abstract)

Study of the reactive dynamics of nanometric metallic multilayers using molecular dynamics: the Al-Ni system, Linde, A. and Politano, O. and Baras, F., DIFFUSION IN MATERIALS - DIMAT 2011, 323-325, 89-94 (2012). (DOI: 10.4028/www.scientific.net/DDF.323-325.89) (abstract)

Atomistic simulation of clustering and annihilation of point defects in Molybdenum, Yanilkin, Alexey and Insepov, Zeke and Norman, Genri and Rest, Jeff and Stegailov, Vladimir, DIFFUSION IN MATERIALS - DIMAT 2011, 323-325, 95-100 (2012). (DOI: 10.4028/www.scientific.net/DDF.323-325.95) (abstract)

An Evaluation of Molecular Dynamics Performance on the Hybrid Cray XK6 Supercomputer, Brown, W. Michael and Nguyen, Trung D. and Fuentes-Cabrera, Miguel and Fowlkes, Jason D. and Rack, Philip D. and Berger, Mark and Bland, Arthur S., PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, ICCS 2012, 9, 186-195 (2012). (DOI: 10.1016/j.procs.2012.04.020) (abstract)

ReaxFF MOLECULAR DYNAMICS STUDY OF INITIAL MECHANISM OF JP-10 COMBUSTION, Guo, Feng and Cheng, Xinlu and Zhang, Hong, COMBUSTION SCIENCE AND TECHNOLOGY, 184, 1233-1243 (2012). (DOI: 10.1080/00102202.2012.679714) (abstract)

A novel nano-configuration for thermoelectrics: helicity induced thermal conductivity reduction in nanowires, Varshney, Vikas and Roy, Ajit K. and Dudis, Douglas S. and Lee, Jonghoon and Farmer, Barry L., NANOSCALE, 4, 5009-5016 (2012). (DOI: 10.1039/c2nr30602f) (abstract)

Reduction in Spall Threshold due to Non-Contact Impact: A Molecular Dynamics Study, Rawat, S. and Warrier, M. and Chaturvedi, S. and Chavan, V. M., SOLID STATE PHYSICS, PTS 1 AND 2, 1447, 123-124 (2012). (DOI: 10.1063/1.4709912) (abstract)

Phase Transitions of a Single Polyelectrolyte Chain in a Poor Solvent with Multivalent Counterions, Varghese, Anoop and Vemparala, Satyavani and Rajesh, R., SOLID STATE PHYSICS, PTS 1 AND 2, 1447, 129-130 (2012). (DOI: 10.1063/1.4709915) (abstract)

Generalized stacking fault energy surfaces in the molecular crystal alpha RDX, Munday, Lynn B. and Solares, Santiago D. and Chung, Peter W., PHILOSOPHICAL MAGAZINE, 92, 3036-3050 (2012). (DOI: 10.1080/14786435.2012.685191) (abstract)

Theory, modelling and simulation in origins of life studies, Coveney, Peter V. and Swadling, Jacob B. and Wattis, Jonathan A. D. and Greenwell, H. Christopher, CHEMICAL SOCIETY REVIEWS, 41, 5430-5446 (2012). (DOI: 10.1039/c2cs35018a) (abstract)

Optimization of the Kinetic Activation-Relaxation Technique, an off-lattice and self-learning kinetic Monte-Carlo method, Joly, Jean-Francois and Beland, Laurent Karim and Brommer, Peter and El-Mellouhi, Fedwa and Mousseau, Normand, HIGH PERFORMANCE COMPUTING SYMPOSIUM 2011, 341, (2012). (DOI: 10.1088/1742-6596/341/1/012007) (abstract)

Mechanical properties of polygonal carbon nanotubes, Huang, Ling and Cao, Dapeng, NANOSCALE, 4, 5420-5424 (2012). (DOI: 10.1039/c2nr31264f) (abstract)

The interaction of a screw dislocation with point defects in bcc iron, Hayward, Erin and Deo, Chaitanya and Uberuaga, Blas P. and Tome, Carlos N., PHILOSOPHICAL MAGAZINE, 92, 2759-2778 (2012). (DOI: 10.1080/14786435.2012.674646) (abstract)

A classification scheme for the stacking of two-dimensional boronate ester-linked covalent organic frameworks, Koo, Brian T. and Dichtel, William R. and Clancy, Paulette, JOURNAL OF MATERIALS CHEMISTRY, 22, 17460-17469 (2012). (DOI: 10.1039/c2jm32009f) (abstract)

Designer materials for a secure future, Daphalapurkar, Nitin P. and Ramesh, K. T., MICRO- AND NANOTECHNOLOGY SENSORS, SYSTEMS, AND APPLICATIONS IV, 8373, (2012). (DOI: 10.1117/12.919780) (abstract)

Carbon Dioxide Transport in Carbon Nanopores, Mantzalis, Dimitrios and Asproulis, Nikolaos and Drikakis, Dimitris, 1ST EUROPEAN CONFERENCE ON GAS MICRO FLOWS (GASMEMS 2012), 362, (2012). (DOI: 10.1088/1742-6596/362/1/012018) (abstract)

Characterization of CO2 Flow Through Charged Carbon Nanotubes, Mantzalis, Dimitrios and Asproulis, Nikolaos and Drikakis, Dimitris, 1ST EUROPEAN CONFERENCE ON GAS MICRO FLOWS (GASMEMS 2012), 362, (2012). (DOI: 10.1088/1742-6596/362/1/012019) (abstract)

Inherent structure analysis of defect thermodynamics and melting in silicon, Nieves, Alex M. and Chuang, Claire Y. and Sinno, Talid, MOLECULAR SIMULATION, 38, 659-670 (2012). (DOI: 10.1080/08927022.2012.690874) (abstract)

Responsive polymer conformation and resulting permeability of clay-polymer nanocomposites, Kim, Sungho and Palomino, Angelica M. and Colina, Coray M., MOLECULAR SIMULATION, 38, 723-734 (2012). (DOI: 10.1080/08927022.2012.678346) (abstract)

Evolution of graphene nanoribbons under low-voltage electron irradiation, Zhu, Wenpeng and Wang, Hongtao and Yang, Wei, NANOSCALE, 4, 4555-4561 (2012). (DOI: 10.1039/c2nr30648d) (abstract)

Selective hydrogen purification through graphdiyne under ambient temperature and pressure, Cranford, Steven W. and Buehler, Markus J., NANOSCALE, 4, 4587-4593 (2012). (DOI: 10.1039/c2nr30921a) (abstract)

A chemical route to control molecular mobility on graphene, Jafary-Zadeh, Mehdi and Reddy, Chilla Damodara and Zhang, Yong-Wei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 10533-10539 (2012). (DOI: 10.1039/c2cp41334e) (abstract)

Viscoelasticity of carbon nanotube buckypaper: zipping-unzipping mechanism and entanglement effects, Li, Ying and Kroeger, Martin, SOFT MATTER, 8, 7822-7830 (2012). (DOI: 10.1039/c2sm25561h) (abstract)

On the three-term kinetic friction law in nanotribological systems, Vernes, Andras and Eder, Stefan and Vorlaufer, Georg and Betz, Gerhard, FARADAY DISCUSSIONS, 156, 173-196 (2012). (DOI: 10.1039/c2fd00120a) (abstract)

A STOCHASTIC MULTISCALE COUPLING SCHEME TO ACCOUNT FOR SAMPLING NOISE IN ATOMISTIC-TO-CONTINUUM SIMULATIONS, Salloum, Maher and Sargsyan, Khachik and Jones, Reese and Debusschere, Bert and Najm, Habib N. and Adalsteinsson, Helgi, MULTISCALE MODELING \& SIMULATION, 10, 550-584 (2012). (DOI: 10.1137/110844404) (abstract)

Models, algorithms and validation for opensource DEM and CFD-DEM, Kloss, Christoph and Goniva, Christoph and Hager, Alice and Amberger, Stefan and Pirker, Stefan, PROGRESS IN COMPUTATIONAL FLUID DYNAMICS, 12, 140-152 (2012). (DOI: ) (abstract)

A CUDA based solute Interaction Calculation of Biomolecular Simulation for GROMOS, Jin, Xiaoli and Zhao, Lei and Yang, Jiwen, 2011 INTERNATIONAL CONFERENCE ON COMPUTER SCIENCE AND NETWORK TECHNOLOGY (ICCSNT), VOLS 1-4, , 820-824 (2012). (DOI: ) (abstract)

THE MULTISCALE COARSE-GRAINING METHOD, Lu, Lanyuan and Voth, Gregory A., ADVANCES IN CHEMICAL PHYSICS, VOL 149, 149, 47-81 (2012). (DOI: ) (abstract)

Self-assembly of nanorods on soft elastic shells, Wen, Xiaohui and Zhang, Dong and Chai, Aihua and He, Linli and Ran, Shiyong and Zhang, Linxi, SOFT MATTER, 8, 6706-6712 (2012). (DOI: 10.1039/c2sm25477h) (abstract)

Coarse-Grained Simulations of the Effects of Chain Length, Solvent Quality, and Chemical Defects on the Solution-Phase Morphology of MEH-PPV Conjugated Polymers, Chiu, Ming and Kee, Tak W. and Huang, David M., AUSTRALIAN JOURNAL OF CHEMISTRY, 65, 463-471 (2012). (DOI: 10.1071/CH12029) (abstract)

Saddles, twists, and curls: shape transitions in freestanding nanoribbons, Wang, Hailong and Upmanyu, Moneesh, NANOSCALE, 4, 3620-3624 (2012). (DOI: 10.1039/c2nr00011c) (abstract)

Surface-structure-regulated penetration of nanoparticles across a cell membrane, Li, Yinfeng and Li, Xuejin and Li, Zhonghua and Gao, Huajian, NANOSCALE, 4, 3768-3775 (2012). (DOI: 10.1039/c2nr30379e) (abstract)

Stacking faults and partial dislocations in graphene, Ariza, M. P. and Serrano, R. and Mendez, J. P. and Ortiz, M., PHILOSOPHICAL MAGAZINE, 92, 2004-2021 (2012). (DOI: 10.1080/14786435.2012.657254) (abstract)

Molecular dynamics study of the milling-induced allotropic transformation in cobalt, Hara, Kosuke O. and Yamasue, Eiji and Okumura, Hideyuki and Ishihara, Keiichi N., PHILOSOPHICAL MAGAZINE, 92, 2117-2129 (2012). (DOI: 10.1080/14786435.2012.669058) (abstract)

The fundamental role of flexibility on the strength of molecular binding, Forrey, Christopher and Douglas, Jack F. and Gilson, Michael K., SOFT MATTER, 8, 6385-6392 (2012). (DOI: 10.1039/c2sm25160d) (abstract)

Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, Guevara-Carrion, Gabriela and Hasse, Hans and Vrabec, Jadran, MULTISCALE MOLECULAR METHODS IN APPLIED CHEMISTRY, 307, 201-249 (2012). (DOI: 10.1007/128\_2011\_164) (abstract)

Lubricant evolution and depletion under laser heating: a molecular dynamics study, Li, Yong and Wong, Chee How and Li, Bei and Yu, Shengkai and Hua, Wei and Zhou, Weidong, SOFT MATTER, 8, 5649-5657 (2012). (DOI: 10.1039/c2sm07326a) (abstract)

Self-assembly of artificial microtubules, Cheng, Shengfeng and Aggarwal, Ankush and Stevens, Mark J., SOFT MATTER, 8, 5666-5678 (2012). (DOI: 10.1039/c2sm25068c) (abstract)

Multi-timescale investigation of radiation damage near TiO2 rutile grain boundaries, Bai, Xian-Ming and Uberuaga, Blas P., PHILOSOPHICAL MAGAZINE, 92, 1469-1498 (2012). (DOI: 10.1080/14786435.2011.648229) (abstract)

Buckling Behaviors of Imperfect Single-walled Carbon Nanotubes: A Molecular Dynamic Simulation, Li, Yong and Guo, Zaoyang and Peng, Bei, MECHANICAL AND AEROSPACE ENGINEERING, PTS 1-7, 110-116, 3831-3837 (2012). (DOI: 10.4028/www.scientific.net/AMM.110-116.3831) (abstract)

A Study on Nano-Cutting of Monocrystalline Silicon by Molecular Dynamics Simulation, Zhu, Zhiwei and Liu, Meichen and Zhou, Xiaoqin, MECHANICAL AND AEROSPACE ENGINEERING, PTS 1-7, 110-116, 5405-5412 (2012). (DOI: 10.4028/www.scientific.net/AMM.110-116.5405) (abstract)

Surface effect on the screw dislocation mobility over the Peierls barrier, Cheng, Xi and Shen, Yao and Zhang, Lei and Liu, Xiaohui, PHILOSOPHICAL MAGAZINE LETTERS, 92, 270-277 (2012). (DOI: 10.1080/09500839.2012.669053) (abstract)

A molecular dynamics investigation of the mechanical properties of graphene nanochains, Zheng, Yongping and Xu, Lanqing and Fan, Zheyong and Wei, Ning and Huang, Zhigao, JOURNAL OF MATERIALS CHEMISTRY, 22, 9798-9805 (2012). (DOI: 10.1039/c2jm16626g) (abstract)

Multiple hydrogen trapping at monovacancies, Hayward, Erin and Beeler, Benjamin and Deo, Chaitanya, PHILOSOPHICAL MAGAZINE LETTERS, 92, 217-225 (2012). (DOI: 10.1080/09500839.2012.657702) (abstract)

SIMULATIONS OF SHEAR MIXING OF BIDISPERSE COHESIVE PARTICLES WITH A LARGE SIZE RANGE, Aarons, Lee R., SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426, (2012). (DOI: 10.1063/1.3686567) (abstract)

SHOCK LOADING AND RELEASE OF A SMALL ANGLE TILT GRAIN BOUNDARY IN CU, Brandl, Christian and Germann, Timothy C., SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426, (2012). (DOI: 10.1063/1.3686519) (abstract)

SHOCK COMPRESSION OF HYDROCARBON POLYMER FOAM USING MOLECULAR DYNAMICS, Lane, J. Matthew D. and Grest, Gary S. and Thompson, Aidan P. and Cochrane, Kyle R. and Desjarlais, Michael P. and Mattsson, Thomas R., SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426, (2012). (DOI: 10.1063/1.3686551) (abstract)

SHOCK INDUCED PHASE TRANSITION IN DIAMOND, Lin, You and Perriot, Romain and Zhakhovsky, Vasily V. and Gu, Xiang and White, Carter T. and Oleynik, Ivan I., SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426, (2012). (DOI: 10.1063/1.3686488) (abstract)

EFFECT OF VACANCY DEFECTS ON THE TERAHERTZ SPECTRUM OF CRYSTALLINE PENTAERYTHRITOL TETRANITRATE, Pereverzev, A. and Sewell, T. D., SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426, (2012). (DOI: 10.1063/1.3686492) (abstract)

SHOCK COMPRESSION OF DIAMOND: MOLECULAR DYNAMICS SIMULATIONS USING DIFFERENT INTERATOMIC POTENTIALS, Perriot, Romain and Lin, You and Zhakhovsky, Vasily V. and Pineau, Nicolas and Los, Jan H. and Maillet, Jean-Bernard and Soulard, Laurent and White, Carter T. and Oleynik, Ivan I., SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426, (2012). (DOI: 10.1063/1.3686489) (abstract)

ATOMISTIC SIMULATION OF LASER ABLATION OF GOLD: THE EFFECT OF ELECTRONIC PRESSURE, Stegailov, Vladimir V. and Starikov, Sergey V. and Norman, Genri E., SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426, (2012). (DOI: 10.1063/1.3686424) (abstract)

GROWTH AND COLLAPSE OF NANOVOIDS IN TANTALUM MONOCRYSTALS LOADED AT HIGH STRAIN RATE, Tang, Y. and Bringa, E. M. and Remington, B. A. and Meyers, M. A., SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426, (2012). (DOI: 10.1063/1.3686508) (abstract)

MOLECULAR DYNAMICS SIMULATION OF DYNAMIC RESPONSE OF BERYLLIUM, Thompson, Aidan P. and Lane, J. Matthew D. and Desjarlais, Michael P., SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 1426, (2012). (DOI: 10.1063/1.3686522) (abstract)

Study on the Nanoconfinement-induced Breaking of Helical Symmetry in Metal Nanowires, Wei, Yan and Jiang, Lin and Yang, Guikao and Wang, Ting and Zhang, Yan, MATERIALS PROCESSING TECHNOLOGY, PTS 1-3, 418-420, 313-316 (2012). (DOI: 10.4028/www.scientific.net/AMR.418-420.313) (abstract)

Single Point Diamond Turning of Single Crystal Silicon Carbide: Molecular Dynamic Simulation Study, Goel, Saurav and Luo, Xichun and Reuben, R. L. and Rashid, W. B. and Sun, Jining, PRECISION MACHINING VI, 496, 150-155 (2012). (DOI: 10.4028/www.scientific.net/KEM.496.150) (abstract)

Simulation Study of Cutting Forces, Stresses and Temperature during Nanometric Cutting of Single Crystal Silicon, Goel, Saurav and Luo, Xichun and Reuben, R. L. and Rashid, W. B. and Sun, Jining, PRECISION MACHINING VI, 496, 223-228 (2012). (DOI: 10.4028/www.scientific.net/KEM.496.223) (abstract)

Multi-Pass Nanometric Machining Simulation using the Molecular Dynamics (MD), Oluwajobi, Akinjide and Chen, Xun, PRECISION MACHINING VI, 496, 241-246 (2012). (DOI: 10.4028/www.scientific.net/KEM.496.241) (abstract)

Effect of vacancies on incipient plasticity during contact loading, Salehinia, I. and Perez, V. and Bahr, D. F., PHILOSOPHICAL MAGAZINE, 92, 550-570 (2012). (DOI: 10.1080/14786435.2011.628635) (abstract)

A method to calculate the thermal conductivity of HMX under high pressure, Long, Y. and Liu, Y. G. and Nie, F. D. and Chen, J., PHILOSOPHICAL MAGAZINE, 92, 1023-1045 (2012). (DOI: 10.1080/14786435.2011.637981) (abstract)

Ion exclusion and electrokinetic effects resulting from electro-osmotic flow of salt solutions in charged silica nanopores, Haria, Neil R. and Lorenz, Christian D., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 5935-5944 (2012). (DOI: 10.1039/c2cp00013j) (abstract)

MEAN FORCE SIMULATION OF THE ADSORPTION OF AQUEOUS DILUTE SOLUTIONS, Leroch, Sabine and Wendland, Martin and Fischer, Johann, SOFT MATERIALS, 10, 153-178 (2012). (DOI: 10.1080/1539445X.2011.599707) (abstract)

A simulation study of the self-assembly of coarse-grained skin lipids, Hadley, K. R. and McCabe, C., SOFT MATTER, 8, 4802-4814 (2012). (DOI: 10.1039/c2sm07204a) (abstract)

Melting of polymer nanocrystals: a comparison between experiments and simulation, Metatla, Noureddine and Palato, Samuel and Commarieu, Basile and Claverie, Jerome P. and Soldera, Armand, SOFT MATTER, 8, 347-352 (2012). (DOI: 10.1039/c1sm06446k) (abstract)

Atomistic modeling of micromechanisms and T-stress effects in fracture of iron, Ersland, C. H. and Thaulow, C. and Vatne, I. R. and Ostby, E., ENGINEERING FRACTURE MECHANICS, 79, 180-190 (2012). (DOI: 10.1016/j.engfracmech.2011.10.012) (abstract)

SADDLE NODE SCALING ON APPROACH TO DISLOCATION NUCLEATION, Hasan, A. and Maloney, C. E., INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 10, 101-108 (2012). (DOI: ) (abstract)

REACTIVE MOLECULAR DYNAMICS: NUMERICAL METHODS AND ALGORITHMIC TECHNIQUES, Aktulga, Hasan Metin and Pandit, Sagar A. and van Duin, Adri C. T. and Grama, Ananth Y., SIAM JOURNAL ON SCIENTIFIC COMPUTING, 34, C1-C23 (2012). (DOI: 10.1137/100808599) (abstract)

Force-Field Derivation and Atomistic Simulation of HMX/Graphite Interface and Polycrystal Systems, Long Yao and Liu Yong-Gang and Nie Fu-De and Chen Jun, COMMUNICATIONS IN THEORETICAL PHYSICS, 57, 102-114 (2012). (DOI: 10.1088/0253-6102/57/1/16) (abstract)

Elongation behavior and local amorphization of metallic nanowire with glassy shell and crystalline core, Zhang, K. and Si, P. C. and Li, H. and Li, Y. F. and Yu, H. Q. and Jiang, Y. Y., EPL, 97, (2012). (DOI: 10.1209/0295-5075/97/26005) (abstract)

Effects of thermodynamic ensembles and mineral surfaces on interfacial water structure, Zeitler, Todd R. and Greathouse, Jeffery A. and Cygan, Randall T., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1728-1734 (2012). (DOI: 10.1039/c2cp22593j) (abstract)

Silicon nanowire reinforced by single-walled carbon nanotube and its applications to anti-pulverization electrode in lithium ion battery, Zang, Jin-Liang and Zhao, Ya-Pu, COMPOSITES PART B-ENGINEERING, 43, 76-82 (2012). (DOI: 10.1016/j.compositesb.2011.04.034) (abstract)

Interactions between Janus particles and membranes, Ding, Hong-ming and Ma, Yu-qiang, NANOSCALE, 4, 1116-1122 (2012). (DOI: 10.1039/c1nr11425e) (abstract)

Crystal growth velocity in deeply undercooled Ni-Si alloys, Lu, Y. J., PHILOSOPHICAL MAGAZINE LETTERS, 92, 56-66 (2012). (DOI: 10.1080/09500839.2011.630687) (abstract)

ms2: A Molecular Simulation Tool for Thermodynamic Properties, Deublein, Stephan and Eckl, Bernhard and Stoll, Juergen and Lishchuk, Sergey V. and Guevara-Carrion, Gabriela and Glass, Colin W. and Merker, Thorsten and Bernreuther, Martin and Hasse, Hans and Vrabec, Jadran, CHEMIE INGENIEUR TECHNIK, 84, 114-120 (2012). (DOI: 10.1002/cite.201100079) (abstract)

MOLECULAR DYNAMICS SIMULATIONS OF LEAD AND LITHIUM IN LIQUID PHASE, Fraile, A. and Cuesta-Lopez, S. and Perlado, J. M., FUSION SCIENCE AND TECHNOLOGY, 61, 77-82 (2012). (DOI: ) (abstract)

PROGRESS IN ADVANCED MATERIALS UNDER EXTREME CONDITIONS FOR NUCLEAR FUSION TECHNOLOGY, Cuesta-Lopez, Santiago and Perlado, J. M., FUSION SCIENCE AND TECHNOLOGY, 61, 385-390 (2012). (DOI: ) (abstract)

Knitted graphene-nanoribbon sheet: a mechanically robust structure, Wei, Ning and Fan, Zheyong and Xu, Lan-Qing and Zheng, Yong-Ping and Wang, Hui-Qiong and Zheng, Jin-Cheng, NANOSCALE, 4, 785-791 (2012). (DOI: 10.1039/c1nr11200g) (abstract)

A computational and experimental investigation of the mechanical properties of single ZnTe nanowires, Davami, Keivan and Mortazavi, Bohayra and Ghassemi, Hessam M. and Yassar, Reza S. and Lee, Jeong-Soo and Remond, Yves and Meyyappan, M., NANOSCALE, 4, 897-903 (2012). (DOI: 10.1039/c2nr11593j) (abstract)

Mechanically driven grain boundary relaxation: a mechanism for cyclic hardening in nanocrystalline Ni, Rupert, Timothy J. and Schuh, Christopher A., PHILOSOPHICAL MAGAZINE LETTERS, 92, 20-28 (2012). (DOI: 10.1080/09500839.2011.619507) (abstract)

Do monovalent mobile ions affect DNA's flexibility at high salt content?, Savelyev, Alexey, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 2250-2254 (2012). (DOI: 10.1039/c2cp23499h) (abstract)

Dynamics of virial stress in gold lattice after crack initiation, Kumar, N. and Pochiraju, K., PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 226, 359-366 (2012). (DOI: 10.1177/0954406211429897) (abstract)

Ordered regular pentagons for semiflexible polymers on soft elastic shells, Zhang, Dong and Chai, Aihua and Wen, Xiaohui and He, Linli and Zhang, Linxi and Liang, Haojun, SOFT MATTER, 8, 2152-2158 (2012). (DOI: 10.1039/c1sm06653f) (abstract)

Tunable nanomechanics of protein disulfide bonds in redox microenvironments, Keten, Sinan and Chou, Chia-Ching and van Duin, Adri C. T. and Buehler, Markus J., JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 5, 32-40 (2012). (DOI: 10.1016/j.jmbbm.2011.08.017) (abstract)

Water diffusion inside carbon nanotubes: mutual effects of surface and confinement, Zheng, Yong-gang and Ye, Hong-fei and Zhang, Zhong-qiang and Zhang, Hong-wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 964-971 (2012). (DOI: 10.1039/c1cp22622c) (abstract)

Molecular dynamics study on the nano-void growth and coalescence at grain boundary, Lin EnQiang and Niu LiSha and Shi HuiJi and Duan Zheng, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 55, 86-93 (2012). (DOI: 10.1007/s11433-011-4527-2) (abstract)

Molecular dynamics simulation of nano-scale interfacial friction characteristic for different tribopair systems, Lin, En-Qiang and Niu, Li-Sha and Shi, Hui-Ji and Duan, Zheng, APPLIED SURFACE SCIENCE, 258, 2022-2028 (2012). (DOI: 10.1016/j.apsusc.2011.04.117) (abstract)

Harmonics generation in ultra-thin nanofilms irradiated by intense nonrelativistic laser pulses, Korneev, Ph, LASER PHYSICS, 22, 184-194 (2012). (DOI: 10.1134/S1054660X11230095) (abstract)

Molecular dynamics studies in nanoscale liquid structures: geometry and thermal effects on nanojet development, Gopan, Nandu and Sathian, Sarith P., MOLECULAR SIMULATION, 38, 179-188 (2012). (DOI: 10.1080/08927022.2011.613382) (abstract)

Atomic collision cascades on void evolution in vanadium, Xu, S. Z. and Hao, Z. M. and Su, Y. Q. and Hu, W. J. and Yu, Y. and Wan, Q., RADIATION EFFECTS AND DEFECTS IN SOLIDS-INCORPORATING PLASMA SCIENCE AND PLASMA TECHNOLOGY, 167, 12-25 (2012). (DOI: 10.1080/10420150.2011.613393) (abstract)

Scattering amplitudes and static atomic correction factors for the composition-sensitive 002 reflection in sphalerite ternary III-V and II-VI semiconductors, Schowalter, M. and Mueller, K. and Rosenauer, A., ACTA CRYSTALLOGRAPHICA SECTION A, 68, 68-76 (2012). (DOI: 10.1107/S0108767311037779) (abstract)

Interaction of Edge Dislocation With Stacking Fault Tetrahedron in Cu, Jin, Jianfeng and Huang, Hanchen, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 134, (2012). (DOI: 10.1115/1.4005266) (abstract)

Graphene-nanotube 3D networks: intriguing thermal and mechanical properties, Xu, Lanqing and Wei, Ning and Zheng, Yongping and Fan, Zheyong and Wang, Hui-Qiong and Zheng, Jin-Cheng, JOURNAL OF MATERIALS CHEMISTRY, 22, 1435-1444 (2012). (DOI: 10.1039/c1jm13799a) (abstract)

Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium, Cui, Zhiwei and Gao, Feng and Cui, Zhihua and Qu, Jianmin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/1/015014) (abstract)

A reactive force field for lithium-aluminum silicates with applications to eucryptite phases, Narayanan, Badri and van Duin, Adri C. T. and Kappes, Branden B. and Reimanis, Ivar E. and Ciobanu, Cristian V., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/1/015002) (abstract)

Effect of material damage on the spallation threshold of single crystal copper: a molecular dynamics study, Rawat, S. and Warrier, M. and Chaturvedi, S. and Chavan, V. M., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/1/015012) (abstract)

Orbital-free density functional theory simulations of dislocations in magnesium, Shin, Ilgyou and Carter, Emily A., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 20, (2012). (DOI: 10.1088/0965-0393/20/1/015006) (abstract)

Ab initio calculations of the melting temperatures of refractory bcc metals, Wang, L. G. and van de Walle, A., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1529-1534 (2012). (DOI: 10.1039/c1cp23036k) (abstract)

Glassy dynamics of crystallite formation: The role of covalent bonds, Hoy, Robert S. and O'Hern, Corey S., SOFT MATTER, 8, 1215-1225 (2012). (DOI: 10.1039/c1sm05741c) (abstract)

Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators, Kovalenko, Andriy and Kobryn, Alexander E. and Gusarov, Sergey and Lyubimova, Olga and Liu, Xiangjun and Blinov, Nikolay and Yoshida, Masaru, SOFT MATTER, 8, 1508-1520 (2012). (DOI: 10.1039/c1sm06542d) (abstract)

Atomistic simulation study of < 1 1 0 > dislocations in strontium titanate, Hirel, P. and Mrovec, M. and Elsaesser, C., ACTA MATERIALIA, 60, 329-338 (2012). (DOI: 10.1016/j.actamat.2011.09.049) (abstract)

Simulations of the structure and dynamics of nanoparticle-based ionic liquids, Hong, Bingbing and Chremos, Alexandros and Panagiotopoulos, Athanassios Z., FARADAY DISCUSSIONS, 154, 29-40 (2012). (DOI: 10.1039/c1fd00076d) (abstract)

Helium bubble precipitation at dislocation networks, Hetherly, J. and Martinez, E. and Di, Z. F. and Nastasi, M. and Caro, A., SCRIPTA MATERIALIA, 66, 17-20 (2012). (DOI: 10.1016/j.scriptamat.2011.09.027) (abstract)

A small-angle X-ray scattering study and molecular dynamics simulation of microvoid evolution during the tensile deformation of carbon fibers, Zhu, Caizhen and Liu, Xiaofang and Yu, Xiaolan and Zhao, Ning and Liu, Jianhong and Xu, Jian, CARBON, 50, 235-243 (2012). (DOI: 10.1016/j.carbon.2011.08.040) (abstract)

Molecular dynamics simulation of crack tip processes in ceria and gadolinia doped ceria, Sun, Yi and Chen, Yunjun and Liu, Yizhi and Kang, Gaoying, COMPUTATIONAL MATERIALS SCIENCE, 51, 181-193 (2012). (DOI: 10.1016/j.commatsci.2011.07.022) (abstract)

Molecular dynamics simulation model for the quantitative assessment of tool wear during single point diamond turning of cubic silicon carbide, Goel, Saurav and Luo, Xichun and Reuben, Robert L., COMPUTATIONAL MATERIALS SCIENCE, 51, 402-408 (2012). (DOI: 10.1016/j.commatsci.2011.07.052) (abstract)


2011

Akhiezer damping in nanostructures, Kunal, K. and Aluru, N. R., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.245450) (abstract)

In Situ Methane Recovery and Carbon Dioxide Sequestration in Methane Hydrates: A Molecular Dynamics Simulation Study, Tung, Yen-Tien and Chen, Li-Jen and Chen, Yan-Ping and Lin, Shiang-Tai, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 15295-15302 (2011). (DOI: 10.1021/jp2088675) (abstract)

Density functional theory simulations of amorphous high-kappa oxides on a compound semiconductor alloy: a-Al2O3/InGaAs(100)-(4 x 2), a-HfO2/InGaAs(100)-(4 x 2), and a-ZrO2/InGaAs(100)-(4 x 2), Chagarov, Evgueni A. and Kummel, Andrew C., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3657439) (abstract)

Free energy of alternating two-component polymer brushes on cylindrical templates, Miller, William L. and Bozorgui, Behnaz and Klymko, Katherine and Cacciuto, Angelo, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3672104) (abstract)

Thermal fluctuations in shape, thickness, and molecular orientation in lipid bilayers, Watson, Max C. and Penev, Evgeni S. and Welch, Paul M. and Brown, Frank L. H., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3660673) (abstract)

Phase behavior of lyotropic rigid-chain polymer liquid crystal studied by dissipative particle dynamics, Zhao, Tongyang and Wang, Xiaogong, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3671451) (abstract)

Self-assembly of soft-matter quasicrystals and their approximants, Iacovella, Christopher R. and Keys, Aaron S. and Glotzer, Sharon C., PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 20935-20940 (2011). (DOI: 10.1073/pnas.1019763108) (abstract)

Local Anisotropy in Globally Isotropic Granular Packings, Karimi, K. and Maloney, C. E., PHYSICAL REVIEW LETTERS, 107, (2011). (DOI: 10.1103/PhysRevLett.107.268001) (abstract)

Bond-Order Potential for Erbium-Hydride System, Peng, S. M. and Yang, L. and Long, X. G. and Shen, H. H. and Sun, Q. Q. and Zu, X. T. and Gao, F., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 25097-25104 (2011). (DOI: 10.1021/jp2090523) (abstract)

Systems Involving Hydrogenated and Fluorinated Chains: Volumetric Properties of Perfluoroalkanes and Perfluoroalkylalkane Surfactants, Morgado, Pedro and Ben Lewis, J. and Laginhas, Carlos M. C. and Martins, Luis F. G. and McCabe, Clare and Blas, Felipe J. and Filipe, Eduardo J. M., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 15013-15023 (2011). (DOI: 10.1021/jp207567y) (abstract)

Structure of bottle-brush brushes under good solvent conditions: a molecular dynamics study, Maleki, Hamed and Theodorakis, Panagiotis E., JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/50/505104) (abstract)

Adsorption and Diffusion of Methanol, Glycerol, and Their Mixtures in a Metal Organic Framework, Yang, Li and Sandler, Stanley I. and Vlachos, Dionisios G. and Peng, Changjun and Liu, Honglai and Hu, Ying, INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 50, 14084-14089 (2011). (DOI: 10.1021/ie201807z) (abstract)

Identifying the Mechanisms of Polymer Friction through Molecular Dynamics Simulation, Dai, Ling and Satyanarayana, Minn N. and Sinha, Sujeet K. and Tan, V. B. C., LANGMUIR, 27, 14861-14867 (2011). (DOI: 10.1021/la202763r) (abstract)

Revisiting the Dispersion Mechanism of Grafted Nanoparticles in Polymer Matrix: A Detailed Molecular Dynamics Simulation, Shen, Jianxiang and Liu, Jun and Gao, Yangyang and Cao, Dapeng and Zhang, Liqun, LANGMUIR, 27, 15213-15222 (2011). (DOI: 10.1021/1a203182u) (abstract)

Thermal rectification in multi-walled carbon nanotubes: A molecular dynamics study, Gordiz, Kiarash and Allaei, S. M. Vaez and Kowsary, Farshad, APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3670327) (abstract)

The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes, Orsi, Mario and Essex, Jonathan W., PLOS ONE, 6, (2011). (DOI: 10.1371/journal.pone.0028637) (abstract)

Molecular dynamics simulation of Bauschinger's effect in deformed copper single crystal in different strain ranges, Zhu, D. and Zhang, H. and Li, D. Y., JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3672414) (abstract)

Al-Pd interatomic potential and its application to nanoscale multilayer thin films, Kong, Yi and Shen, Luming and Proust, Gwenaelle and Ranzi, Gianluca, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 530, 73-86 (2011). (DOI: 10.1016/j.msea.2011.09.041) (abstract)

Host-Guest Chemistry in the Gas Phase: Complex Formation with 18-Crown-6 Enhances Helicity of Alanine-Based Peptides, Ko, Jae Yoon and Heo, Sung Woo and Lee, Joon Ho and Oh, Han Bin and Kim, Hyungjun and Kim, Hugh I., JOURNAL OF PHYSICAL CHEMISTRY A, 115, 14215-14220 (2011). (DOI: 10.1021/jp208045a) (abstract)

On the solvation structure of dimethylsulfoxide/water around the phosphatidylcholine head group in solution, Dabkowska, Aleksandra P. and Foglia, Fabrizia and Lawrence, M. Jayne and Lorenz, Christian D. and McLain, Sylvia E., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3658382) (abstract)

Effect of molecular structure on liquid slip, Vadakkepatt, Ajay and Dong, Yalin and Lichter, Seth and Martini, Ashlie, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.066311) (abstract)

Ultrahigh-pressure phases of H2O ice predicted using an adaptive genetic algorithm, Ji, Min and Umemoto, Koichiro and Wang, Cai-Zhuang and Ho, Kai-Ming and Wentzcovitch, Renata M., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.220105) (abstract)

Cation diffusion in yttria-zirconia by molecular dynamics, Gonzalez-Romero, R. L. and Melendez, J. J. and Gomez-Garcia, D. and Cumbrera, F. L. and Dominguez-Rodriguez, A. and Wakai, F., SOLID STATE IONICS, 204, 1-6 (2011). (DOI: 10.1016/j.ssi.2011.10.006) (abstract)

SPUTTERING FROM A POROUS MATERIAL BY PENETRATING IONS, Rodriguez-Nieva, J. F. and Bringa, E. M. and Cassidy, T. A. and Johnson, R. E. and Caro, A. and Fama, M. and Loeffler, M. J. and Baragiola, R. A. and Farkas, D., ASTROPHYSICAL JOURNAL LETTERS, 743, (2011). (DOI: 10.1088/2041-8205/743/1/L5) (abstract)

String-Like Collective Atomic Motion in the Melting and Freezing of Nanoparticles, Zhang, Hao and Kalvapalle, Pranav and Douglas, Jack F., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14068-14076 (2011). (DOI: 10.1021/jp203765x) (abstract)

Melting of the Precipitated Ice IV in LiCl Aqueous Solution and Polyamorphism of Water, Mishima, Osamu, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14064-14067 (2011). (DOI: 10.1021/jp203669p) (abstract)

Melting and Crystallization of Ice in Partially Filled Nanopores, Gonzalez Solveyra, Estefania and de la Llave, Ezequiel and Scherlis, Damian A. and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14196-14204 (2011). (DOI: 10.1021/jp205008w) (abstract)

Factors Contributing to the Glass-Forming Ability of a Simulated Molecular Liquid, Pedersen, Ulf R. and Harrowell, Peter, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14205-14209 (2011). (DOI: 10.1021/jp205013w) (abstract)

Is There a Liquid-Liquid Transition in Confined Water?, Xu, Limei and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 14210-14216 (2011). (DOI: 10.1021/jp205045k) (abstract)

Capillary filling with giant liquid/solid slip: Dynamics of water uptake by carbon nanotubes, Joly, Laurent, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3664622) (abstract)

Statics of polymer droplets on deformable surfaces, Leonforte, F. and Mueller, M., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3663381) (abstract)

Diffusion of Ag along Sigma 3 grain boundaries in 3C-SiC, Khalil, Sarah and Swaminathan, Narasimhan and Shrader, David and Heim, Andrew J. and Morgan, Dane D. and Szlufarska, Izabela, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.214104) (abstract)

Atomic-Level Protein Structure Refinement Using Fragment-Guided Molecular Dynamics Conformation Sampling, Zhang, Jian and Liang, Yu and Zhang, Yang, STRUCTURE, 19, 1784-1795 (2011). (DOI: 10.1016/j.str.2011.09.022) (abstract)

Friction between Brush Layers of Charged and Neutral Bottle-Brush Macromolecules. Molecular Dynamics Simulations, Carrillo, Jan-Michael Y. and Russano, Daniel and Dobrynin, Andrey V., LANGMUIR, 27, 14599-14608 (2011). (DOI: 10.1021/la203525r) (abstract)

Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations, Deng, Chuang and Schuh, Christopher A., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.214102) (abstract)

Enhanced carbon dioxide adsorption through carbon nanoscrolls, Mantzalis, Dimitrios and Asproulis, Nikolaos and Drikakis, Dimitris, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.066304) (abstract)

Thermal-gradient-induced interaction energy ramp and actuation of relative axial motion in short-sleeved double-walled carbon nanotubes, Shenai, Prathamesh M. and Xu, Zhiping and Zhao, Yang, NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/48/485702) (abstract)

Radiation-Induced Defect Evolution and Electrical Degradation of AlGaN/GaN High-Electron-Mobility Transistors, Puzyrev, Y. S. and Roy, T. and Zhang, E. X. and Fleetwood, D. M. and Schrimpf, R. D. and Pantelides, S. T., IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 58, 2918-2924 (2011). (DOI: 10.1109/TNS.2011.2170433) (abstract)

Stress-Induced Wurtzite to Hexagonal Phase Transformation in Zinc Oxide Nanowires, Lee, Eung-Kwan and Choi, Heechae and Chung, Yong-Chae, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 11, 10595-10598 (2011). (DOI: 10.1166/jnn.2011.4063) (abstract)

Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics, Levine, Benjamin G. and LeBard, David N. and DeVane, Russell and Shinoda, Wataru and Kohlmeyer, Axel and Klein, Michael L., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 4135-4145 (2011). (DOI: 10.1021/ct2005193) (abstract)

Stable prenucleation mineral clusters are liquid-like ionic polymers, Demichelis, Raffaella and Raiteri, Paolo and Gale, Julian D. and Quigley, David and Gebauer, Denis, NATURE COMMUNICATIONS, 2, (2011). (DOI: 10.1038/ncomms1604) (abstract)

Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires, Iacovella, Christopher R. and French, William R. and Cook, Brandon G. and Kent, Paul R. C. and Cummings, Peter T., ACS NANO, 5, 10065-10073 (2011). (DOI: 10.1021/nn203941r) (abstract)

Carbon Nanotube Nucleation Driven by Catalyst Morphology Dynamics, Pigos, Elena and Penev, Evgeni S. and Ribas, Morgana A. and Sharma, Renu and Yakobson, Boris I. and Harutyunyan, Avetik R., ACS NANO, 5, 10096-10101 (2011). (DOI: 10.1021/nn2040457) (abstract)

Effects of chain stiffness and salt concentration on responses of polyelectrolyte brushes under external electric field, Cao, Qianqian and Zuo, Chuncheng and Li, Lujuan and Yan, Guang, BIOMICROFLUIDICS, 5, (2011). (DOI: 10.1063/1.3672190) (abstract)

Wettability of kaolinite (001) surfaces - Molecular dynamic study, Solc, Roland and Gerzabek, Martin H. and Lischka, Hans and Tunega, Daniel, GEODERMA, 169, 47-54 (2011). (DOI: 10.1016/j.geoderma.2011.02.004) (abstract)

Tunable superlattice in-plane thermal conductivity based on asperity sharpness at interfaces: Beyond Ziman's model of specularity, Rajabpour, Ali and Allaei, S. M. Vaez and Chalopin, Yann and Kowsary, Farshad and Volz, Sebastian, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3665408) (abstract)

Designing copper-zirconium based nanowires for improving yield strength and plasticity by configuring surface atoms, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, JOURNAL OF NANOPARTICLE RESEARCH, 13, 6907-6918 (2011). (DOI: 10.1007/s11051-011-0598-2) (abstract)

Statistical Molecular Dynamics study of displacement energies in diamond, Delgado, Diego and Vila, Rafael, JOURNAL OF NUCLEAR MATERIALS, 419, 32-38 (2011). (DOI: 10.1016/j.jnucmat.2011.08.035) (abstract)

Molecular dynamics investigation of temperature dependent structural and fracture properties of amorphous silicon nitride, Liao, N. B. and Xue, W. and Zhang, M., MATERIALS SCIENCE AND TECHNOLOGY, 27, 1798-1801 (2011). (DOI: 10.1179/1743284711Y.0000000003) (abstract)

Numerical Simulations of Sand-Screen Performance in Standalone Applications, Mondal, Somnath and Sharma, Mukul M. and Chanpura, Rajesh A. and Parlar, Mehmet and Ayoub, Joseph A., SPE DRILLING \& COMPLETION, 26, 472-483 (2011). (DOI: ) (abstract)

Unexpected slip mechanism induced by the reduced dimensions in silicon nanostructures: Atomistic study, Guenole, Julien and Brochard, Sandrine and Godet, Julien, ACTA MATERIALIA, 59, 7464-7472 (2011). (DOI: 10.1016/j.actamat.2011.08.039) (abstract)

Coarsening by network restructuring in model nanoporous gold, Kolluri, Kedarnath and Demkowicz, Michael J., ACTA MATERIALIA, 59, 7645-7653 (2011). (DOI: 10.1016/j.actamat.2011.08.037) (abstract)

Structure, shear resistance and interaction with point defects of interfaces in Cu-Nb nanocomposites synthesized by severe plastic deformation, Demkowicz, M. J. and Thilly, L., ACTA MATERIALIA, 59, 7744-7756 (2011). (DOI: 10.1016/j.actamat.2011.09.004) (abstract)

A contact model for the yielding of caked granular materials, Brendel, L. and Toeroek, J. and Kirsch, R. and Broeckel, U., GRANULAR MATTER, 13, 777-786 (2011). (DOI: 10.1007/s10035-011-0287-y) (abstract)

Modeling frequency- and temperature-invariant dissipative behaviors of randomly entangled carbon nanotube networks under cyclic loading, Yang, Xiaodong and He, Pengfei and Gao, Huajian, NANO RESEARCH, 4, 1191-1198 (2011). (DOI: 10.1007/s12274-011-0169-y) (abstract)

Changes in portlandite morphology with solvent composition: Atomistic simulations and experiment, Galmarini, Sandra and Aimable, Anne and Ruffray, Nicolas and Bowen, Paul, CEMENT AND CONCRETE RESEARCH, 41, 1330-1338 (2011). (DOI: 10.1016/j.cemconres.2011.04.009) (abstract)

Design of Covalent Organic Frameworks for Methane Storage, Mendoza-Cortes, Jose L. and Pascal, Tod A. and Goddard, III, William A., JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13852-13857 (2011). (DOI: 10.1021/jp209541e) (abstract)

Effects of Vacancies on the Onset of Plasticity in Metals-An Atomistic Simulation Study, Salehinia, I. and Medyanik, S. N., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 3868-3874 (2011). (DOI: 10.1007/s11661-011-0653-8) (abstract)

Mpemba-Like Behavior in Carbon Nanotube Resonators, Greaney, P. Alex and Lani, Giovanna and Cicero, Giancarlo and Grossman, Jeffrey C., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 3907-3912 (2011). (DOI: 10.1007/s11661-011-0843-4) (abstract)

Alkali Halide Interfacial Behavior in a Sequence of Charged Slit Pores, Wander, Matthew C. F. and Shuford, Kevin L., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 23610-23619 (2011). (DOI: 10.1021/jp206103w) (abstract)

Phase transition and thermodynamic properties of Sr under high pressure, Liu, Zhong-Li and Li, Xiao-Feng and Zhang, Xiu-Lu and Cai, Ling-Cang and Jing, Fu-Qian, PHYSICA B-CONDENSED MATTER, 406, 4518-4522 (2011). (DOI: 10.1016/j.physb.2011.09.028) (abstract)

Experimentally Justified Model-Like Description of Consolidation of Precipitated Silica, Sahabi, Hussein and Kind, Matthias, POLYMERS, 3, 2156-2171 (2011). (DOI: 10.3390/polym3042156) (abstract)

Nonlocal instability analysis of FCC bulk and (100) surfaces under uniaxial stretching, Yun, Geng and Cao, Penghui and Zimmerman, Jonathan A. and Delph, Terry J. and Park, Harold S., INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 48, 3406-3416 (2011). (DOI: 10.1016/j.ijsolstr.2011.08.009) (abstract)

Atomistic study of Eshelby's inclusion and inhomogeneity problems in a model bcc crystal, Hoang, T. L. and Arsenlis, A. and Lee-Voigt, H. J. and Chrzan, D. C. and Wirth, B. D., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/8/085001) (abstract)

Large ``near junction'' thermal resistance reduction in electronics by interface nanoengineering, Hu, Ming and Zhang, Xiaoliang and Poulikakos, Dimos and Grigoropoulos, Costas P., INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 5183-5191 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.08.027) (abstract)

ReaxFF Grand Canonical Monte Carlo simulation of adsorption and dissociation of oxygen on platinum (111), Valentini, Paolo and Schwartzentruber, Thomas E. and Cozmuta, Ioana, SURFACE SCIENCE, 605, 1941-1950 (2011). (DOI: 10.1016/j.susc.2011.07.005) (abstract)

Hydrogen hardening effect in heavily deformed single crystal alpha-Fe, Xie, Wenbo and Liu, Xiaoyang and Chen, Weixing and Zhang, Hao, COMPUTATIONAL MATERIALS SCIENCE, 50, 3397-3402 (2011). (DOI: 10.1016/j.commatsci.2011.06.036) (abstract)

Numerical exploration of plastic deformation mechanisms of copper nanowires with surface defects, Zhan, H. F. and Gu, Y. T. and Yan, C. and Feng, X. Q. and Yarlagadda, P. K. D. V., COMPUTATIONAL MATERIALS SCIENCE, 50, 3425-3430 (2011). (DOI: 10.1016/j.commatsci.2011.07.004) (abstract)

DynamO: A Free O(N) General Event-Driven Molecular Dynamics Simulator, Bannerman, M. N. and Sargant, R. and Lue, L., JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 3329-3338 (2011). (DOI: 10.1002/jcc.21915) (abstract)

Strain engineering water transport in graphene nanochannels, Xiong, Wei and Liu, Jefferson Zhe and Ma, Ming and Xu, Zhiping and Sheridan, John and Zheng, Quanshui, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.056329) (abstract)

Primitive chain network study on uncrosslinked and crosslinked cis-polyisoprene polymers, Li, Ying and Kroeger, Martin and Liu, Wing Kam, POLYMER, 52, 5867-5878 (2011). (DOI: 10.1016/j.polymer.2011.10.044) (abstract)

Dissipative Particle Dynamics investigation of parameters affecting planar nanochannel flows, Kasiteropoulou, D. and Karakasidis, T. E. and Liakopoulos, A., MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 176, 1574-1579 (2011). (DOI: 10.1016/j.mseb.2011.01.023) (abstract)

Scalable nano-patterning of graphenes using laser shock, Li, J. and Zhang, R. J. and Jiang, H. Q. and Cheng, G. J., NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/47/475303) (abstract)

Structural transformation in supercooled water controls the crystallization rate of ice, Moore, Emily B. and Molinero, Valeria, NATURE, 479, 506-U226 (2011). (DOI: 10.1038/nature10586) (abstract)

Molecular Dynamics Study of the Response of Nanostructured Al/Ni Clad Particles System under Thermal Loading, Wu, Hong-Zhang and Zhao, Shi-Jin, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13605-13610 (2011). (DOI: 10.1021/jp2071666) (abstract)

Surface Dynamics of Amorphous Polymers Used for High-Voltage Insulators, Shernella, Philip T. and Laino, Teodoro and Fritz, Oliver and Curioni, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 13508-13512 (2011). (DOI: 10.1021/jp207589p) (abstract)

Cold Welding of Gold and Silver Nanowires: A Molecular Dynamics Study, Pereira, Z. S. and da Silva, E. Z., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 22870-22876 (2011). (DOI: 10.1021/jp207842v) (abstract)

Packing efficiency and accessible surface area of crumpled graphene, Cranford, Steven W. and Buehler, Markus J., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.205451) (abstract)

Ambiguities in surface nonlinear spectroscopy calculations, Byrnes, Steven J. and Geissler, Phillip L. and Shen, Y. R., CHEMICAL PHYSICS LETTERS, 516, 115-124 (2011). (DOI: 10.1016/j.cplett.2011.08.027) (abstract)

Electric Control of Wetting by Salty Nanodrops: Molecular Dynamics Simulations, Daub, Christopher D. and Bratko, Dusan and Luzar, Alenka, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 22393-22399 (2011). (DOI: 10.1021/jp206242n) (abstract)

Lateral and vertical manipulations of single atoms on the Ag(1 1 1) surface with the copper single-atom and trimer-apex tips, Xie, Yi-Qun and Yang, Tian-Xing and Ye, Xiang and Huang, Lei, APPLIED SURFACE SCIENCE, 258, 1139-1143 (2011). (DOI: 10.1016/j.apsusc.2011.09.050) (abstract)

Interaction of gas molecules with crystalline polymer separation membranes: Atomic-scale modeling and first-principles calculations, Wang, Yanting and Rashkeev, Sergey N. and Klaehn, John R. and Orme, Christopher J. and Peterson, Eric S., JOURNAL OF MEMBRANE SCIENCE, 384, 176-183 (2011). (DOI: 10.1016/j.memsci.2011.09.020) (abstract)

A multiscale approach to the simulation of asphaltenes, Frigerio, Francesco and Molinari, Daniele, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 975, 76-82 (2011). (DOI: 10.1016/j.comptc.2011.03.013) (abstract)

Thermal expansion and recrystallization of amorphous Al and Ti: A molecular dynamics study, Chu, John J. and Steeves, Craig A., JOURNAL OF NON-CRYSTALLINE SOLIDS, 357, 3765-3773 (2011). (DOI: 10.1016/j.jnoncrysol.2011.07.019) (abstract)

The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations, Borstnik, Urban and Miller, Benjamin T. and Brooks, Bernard R. and Janezic, Dusanka, JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 3005-3013 (2011). (DOI: 10.1002/jcc.21882) (abstract)

Conformation and diffusion behavior of ring polymers in solution: A comparison between molecular dynamics, multiparticle collision dynamics, and lattice Boltzmann simulations, Hegde, Govind A. and Chang, Jen-fang and Chen, Yeng-long and Khare, Rajesh, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3656761) (abstract)

Dissipative particle dynamics simulations of polymer-protected nanoparticle self-assembly, Spaeth, Justin R. and Kevrekidis, Ioannis G. and Panagiotopoulos, Athanassios Z., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3653379) (abstract)

Atomic Scale Fluctuations Govern Brittle Fracture and Cavitation Behavior in Metallic Glasses, Murali, P. and Guo, T. F. and Zhang, Y. W. and Narasimhan, R. and Li, Y. and Gao, H. J., PHYSICAL REVIEW LETTERS, 107, (2011). (DOI: 10.1103/PhysRevLett.107.215501) (abstract)

On the structure of organic-coated water droplets: From ``net water attractors'' to ``oily'' drops, Chakraborty, Purnendu and Zachariah, Michael R., JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES, 116, (2011). (DOI: 10.1029/2011JD015961) (abstract)

Thermoelectric Properties of Ultrasmall Single-Wall Carbon Nanotubes, Tan, X. J. and Liu, H. J. and Wen, Y. W. and Lv, H. Y. and Pan, L. and Shi, J. and Tang, X. F., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 21996-22001 (2011). (DOI: 10.1021/jp205333m) (abstract)

Characterization of CF4/CF3Br Binary Mixture Adsorption on Hydrophobic/Hydrophilic Surfaces via Atomistic MD Simulation, Leuty, Gary M. and Tsige, Mesfin, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 12694-12708 (2011). (DOI: 10.1021/jp2057139) (abstract)

Segregation of xenon to dislocations and grain boundaries in uranium dioxide, Nerikar, P. V. and Parfitt, D. C. and Trujillo, L. A. Casillas and Andersson, D. A. and Unal, C. and Sinnott, S. B. and Grimes, R. W. and Uberuaga, B. P. and Stanek, C. R., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.174105) (abstract)

Aromatic Ionomers with Highly Acidic Sulfonate Groups: Acidity, Hydration, and Proton Conductivity, Chang, Ying and Brunello, Giuseppe F. and Fuller, Jeffrey and Hawley, Marilyn and Kim, Yu Seung and Disabb-Miller, Melanie and Hickner, Michael A. and Jang, Seung Soon and Bae, Chulsung, MACROMOLECULES, 44, 8458-8469 (2011). (DOI: 10.1021/ma201759z) (abstract)

Structure and Dynamics of Ring Polymers: Entanglement Effects Because of Solution Density and Ring Topology, Rosa, Angelo and Orlandini, Enzo and Tubiana, Luca and Micheletti, Cristian, MACROMOLECULES, 44, 8668-8680 (2011). (DOI: 10.1021/ma201827f) (abstract)

Structural properties of atactic polystyrene adsorbed onto solid surfaces, Tatek, Yergou B. and Tsige, Mesfin, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3658046) (abstract)

Stress and temperature dependence of screw dislocation mobility in alpha-Fe by molecular dynamics, Gilbert, M. R. and Queyreau, S. and Marian, J., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.174103) (abstract)

Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells, McMahon, David P. and Cheung, David L. and Troisi, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 2737-2741 (2011). (DOI: 10.1021/jz201325g) (abstract)

Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser-Induced Fluorescence Studies, Kuta, Jadwiga and Wander, Matthew C. F. and Wang, Zheming and Jiang, Siduo and Wall, Nathalie A. and Clark, Aurora E., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 21120-21127 (2011). (DOI: 10.1021/jp204633g) (abstract)

Divalent Cation-Dependent Formation of Electrostatic PIP2 Clusters in Lipid Monolayers, Ellenbroek, Wouter G. and Wang, Yu-Hsiu and Christian, David A. and Discher, Dennis E. and Janmey, Paul A. and Liu, Andrea J., BIOPHYSICAL JOURNAL, 101, 2178-2184 (2011). (DOI: 10.1016/j.bpj.2011.09.039) (abstract)

Molecular Dynamics Investigation of beta-SiC Behavior Under Three-Axial Tensile Loading, Mortazavi, B. and Simchi, A. and Besharati-Givi, M. K. and Rajabpour, A., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2187-2192 (2011). (DOI: 10.1166/jctn.2011.1942) (abstract)

Effects of grain boundary and boundary inclination on hydrogen diffusion in alpha-iron, Liu, Xiaoyang and Xie, Wenbo and Chen, Weixing and Zhang, Hao, JOURNAL OF MATERIALS RESEARCH, 26, 2735-2743 (2011). (DOI: 10.1557/jmr.2011.262) (abstract)

Effects of grain size and temperature on mechanical and failure properties of ultrananocrystalline diamond, Sha, Z. D. and Branicio, P. S. and Sorkin, V. and Pei, Q. X. and Zhang, Y. W., DIAMOND AND RELATED MATERIALS, 20, 1303-1309 (2011). (DOI: 10.1016/j.diamond.2011.08.012) (abstract)

Molecular dynamics simulation of structure H clathrate-hydrates of binary guest molecules, Erfan-Niya, Hamid and Modarress, Hamid, JOURNAL OF NATURAL GAS CHEMISTRY, 20, 577-584 (2011). (DOI: 10.1016/S1003-9953(10)60242-3) (abstract)

An Atomic and Molecular View of the Depth Dependence of the Free Energies of Solute Transfer from Water into Lipid Bilayers, Tejwani, Ravindra W. and Davis, Malcolm E. and Anderson, Bradley D. and Stouch, Terry R., MOLECULAR PHARMACEUTICS, 8, 2204-2215 (2011). (DOI: 10.1021/mp2000204) (abstract)

Scale-Free Static and Dynamical Correlations in Melts of Monodisperse and Flory-Distributed Homopolymers A Review of Recent Bond-Fluctuation Model Studies, Wittmer, J. P. and Cavallo, A. and Xu, H. and Zabel, J. E. and Polinska, P. and Schulmann, N. and Meyer, H. and Farago, J. and Johner, A. and Obukhov, S. P. and Baschnagel, J., JOURNAL OF STATISTICAL PHYSICS, 145, 1017-1126 (2011). (DOI: 10.1007/s10955-011-0354-0) (abstract)

A new regime for mechanical annealing and strong sample-size strengthening in body centred cubic molybdenum, Huang, Ling and Li, Qing-Jie and Shan, Zhi-Wei and Li, Ju and Sun, Jun and Ma, Evan, NATURE COMMUNICATIONS, 2, (2011). (DOI: 10.1038/ncomms1557) (abstract)

Bonding of carbon nanotubes onto microelectrodes by localized induction heating, Chen, Mingxiang and Song, Xiaohui and Lv, Qiang and Gan, Zhiyin and Liu, Sheng, SENSORS AND ACTUATORS A-PHYSICAL, 170, 202-206 (2011). (DOI: 10.1016/j.sna.2011.06.016) (abstract)

Power-law scaling of dynamical and structural signatures in liquid metallic nano-film, Zhang, K. and Jiang, Y. Y. and Li, H. and Si, P. C. and Li, Y. F. and Yu, H. Q. and Liew, K. M. and Song, X. G., EPL, 96, (2011). (DOI: 10.1209/0295-5075/96/46005) (abstract)

Molecular dynamics study of influence of vacancy types defects on thermal conductivity of beta-SiC, Samolyuk, G. D. and Golubov, S. I. and Osetsky, Y. N. and Stoller, R. E., JOURNAL OF NUCLEAR MATERIALS, 418, 174-181 (2011). (DOI: 10.1016/j.jnucmat.2011.06.036) (abstract)

Properties of Helium bubbles in Fe and FeCr alloys, Caro, A. and Hetherly, J. and Stukowski, A. and Caro, M. and Martinez, E. and Srivilliputhur, S. and Zepeda-Ruiz, L. and Nastasi, M., JOURNAL OF NUCLEAR MATERIALS, 418, 261-268 (2011). (DOI: 10.1016/j.jnucmat.2011.07.010) (abstract)

Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations, Schrier, Joshua, ACS APPLIED MATERIALS \& INTERFACES, 3, 4451-4458 (2011). (DOI: 10.1021/am2011349) (abstract)

Effect of nanostructures on evaporation and explosive boiling of thin liquid films: a molecular dynamics study, Morshed, A. K. M. M. and Paul, Taitan C. and Khan, Jamil A., APPLIED PHYSICS A-MATERIALS SCIENCE \& PROCESSING, 105, 445-451 (2011). (DOI: 10.1007/s00339-011-6577-8) (abstract)

MOLECULAR STATICS STUDY OF HYDROGEN ISOTOPE TRAPPING IN BCC-IRON VACANCY CLUSTERS, Maisonneuve, J. and Oda, T. and Tanaka, S., FUSION SCIENCE AND TECHNOLOGY, 60, 1507-1510 (2011). (DOI: ) (abstract)

Multi-scale analysis of high-speed dynamic friction, Barton, P. T. and Kalweit, M. and Drikakis, D. and Ball, G., JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3660194) (abstract)

Molecular dynamics simulation on deformation mechanisms in body-centered-cubic molybdenum nanowires, Wang, Peng and Chou, Wu and Nie, Anmin and Huang, Yang and Yao, Haimin and Wang, Hongtao, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3660251) (abstract)

Anisotropic behavior of energetic materials at elevated pressure and temperature, Mota, O. U. Ojeda and Cagin, Tahir, JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES, 24, 805-813 (2011). (DOI: 10.1016/j.jlp.2011.06.006) (abstract)

Self-Assembly and Reconfigurability of Shape-Shifting Particles, Trung Dac Nguyen and Jankowski, Eric and Glotzer, Sharon C., ACS NANO, 5, 8892-8903 (2011). (DOI: 10.1021/nn203067y) (abstract)

Phonon Engineering in Carbon Nanotubes by Controlling Defect Concentration, Sevik, Cem and Sevincli, Haldun and Cuniberti, Gianaurelio and Cagin, Tahir, NANO LETTERS, 11, 4971-4977 (2011). (DOI: 10.1021/nl2029333) (abstract)

Nanoconfinement of Spider Silk Fibrils Begets Superior Strength, Extensibility, and Toughness, Giesa, Tristan and Arslan, Melis and Pugno, Nicola M. and Buehler, Markus J., NANO LETTERS, 11, 5038-5046 (2011). (DOI: 10.1021/nl203108t) (abstract)

A micromechanical model to predict the flow of soft particle glasses, Seth, Jyoti R. and Mohan, Lavanya and Locatelli-Champagne, Clementine and Cloitre, Michel and Bonnecaze, Roger T., NATURE MATERIALS, 10, 838-843 (2011). (DOI: 10.1038/NMAT3119) (abstract)

Calculations of intersection cross-slip activation energies in fcc metals using nudged elastic band method, Rao, S. I. and Dimiduk, D. M. and Parthasarathy, T. A. and El-Awady, J. and Woodward, C. and Uchic, M. D., ACTA MATERIALIA, 59, 7135-7144 (2011). (DOI: 10.1016/j.actamat.2011.08.029) (abstract)

Strain mapping of a triple junction in nanocrystalline Pd, Roesner, Harald and Kuebel, Christian and Ivanisenko, Yulia and Kurmanaeva, Lilia and Divinski, Sergiy V. and Peterlechner, Martin and Wilde, Gerhard, ACTA MATERIALIA, 59, 7380-7387 (2011). (DOI: 10.1016/j.actamat.2011.08.020) (abstract)

Rule based design of clay-swelling inhibitors, Suter, J. L. and Coveney, P. V. and Anderson, R. L. and Greenwell, H. C. and Cliffe, S., ENERGY \& ENVIRONMENTAL SCIENCE, 4, 4572-4586 (2011). (DOI: 10.1039/c1ee01280k) (abstract)

Graphene-based pressure nano-sensors, Sorkin, Viacheslav and Zhang, Yong Wei, JOURNAL OF MOLECULAR MODELING, 17, 2825-2830 (2011). (DOI: 10.1007/s00894-011-0972-0) (abstract)

Anisotropic rearrangement of the substrate atoms during Ar bombardment on Pd(0 0 1) surface, Kim, Sang-Pil and Kim, Byung-Hyun and Kim, Haeri and Lee, Kwang-Ryeol and Chung, Yong-Chae and Seo, Jikeun and Kim, Jae-Sung, NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 269, 2605-2609 (2011). (DOI: 10.1016/j.nimb.2011.07.093) (abstract)

A theoretical analysis of the thermal conductivity of hydrogenated graphene, Pei, Qing-Xiang and Sha, Zhen-Dong and Zhang, Yong-Wei, CARBON, 49, 4752-4759 (2011). (DOI: 10.1016/j.carbon.2011.06.083) (abstract)

Initial oxidation stages of hydrogen- and styrene-terminated Si(100) surfaces: A molecular dynamics study, Jariwala, Bhavin N. and Ciobanu, Cristian V. and Agarwal, Sumit, SURFACE SCIENCE, 605, L61-L66 (2011). (DOI: 10.1016/j.susc.2011.06.028) (abstract)

Mechanical properties of graphyne, Cranford, Steven W. and Buehler, Markus J., CARBON, 49, 4111-4121 (2011). (DOI: 10.1016/j.carbon.2011.05.024) (abstract)

Rigid body constraints realized in massively-parallel molecular dynamics on graphics processing units, Trung Dac Nguyen and Phillips, Carolyn L. and Anderson, Joshua A. and Glotzer, Sharon C., COMPUTER PHYSICS COMMUNICATIONS, 182, 2307-2313 (2011). (DOI: 10.1016/j.cpc.2011.06.005) (abstract)

Semiconducting graphene nanoribbon retains band gap on amorphous or crystalline SiO2, Hossain, M. Zubaer, APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3657494) (abstract)

Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte, Guerrero-Garcia, Guillermo Ivan and Gonzalez-Mozuelos, Pedro and de la Cruz, Monica Olvera, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3656763) (abstract)

Synergetic effects of dual-beam implantation on the microstructural development in silicon, Fortuna, F. and Borodin, V. A. and Ruault, M-O. and Oliviero, E. and Kirk, M. A., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.144118) (abstract)

Melting of copper under high pressures by molecular dynamics simulation, Wu, Y. N. and Wang, L. P. and Huang, Y. S. and Wang, D. M., CHEMICAL PHYSICS LETTERS, 515, 217-220 (2011). (DOI: 10.1016/j.cplett.2011.08.097) (abstract)

Energetics of small hydrogen-vacancy clusters in bcc iron, Hayward, Erin and Deo, Chaitanya, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/42/425402) (abstract)

Linking Network Microstructure to Macroscopic Properties of Siloxane Elastomers Using Combined Nuclear Magnetic Resonance and Mesoscale Computational Modeling, Mayer, Brian P. and Lewicki, James P. and Weisgraber, Todd H. and Small, Ward and Chinn, Sarah C. and Maxwell, Robert S., MACROMOLECULES, 44, 8106-8115 (2011). (DOI: 10.1021/ma2019039) (abstract)

Guided self-assembly of electrostatic binary monolayers via isothermal-isobaric control, Shestopalov, Nickolay V. and Henkelman, Graeme and Rodin, Gregory J., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3650370) (abstract)

Phase transitions of a single polyelectrolyte in a poor solvent with explicit counterions, Varghese, Anoop and Vemparala, Satyavani and Rajesh, R., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3653378) (abstract)

Short-to-medium range order of Al-Mg metallic glasses studied by molecular dynamics simulations, Wang, C. C. and Wong, C. H., JOURNAL OF ALLOYS AND COMPOUNDS, 509, 10222-10229 (2011). (DOI: 10.1016/j.jallcom.2011.08.075) (abstract)

Nanoscale fluid-structure interaction: Flow resistance and energy transfer between water and carbon nanotubes, Chen, Chao and Ma, Ming and Jin, Kai and Liu, Jefferson Zhe and Shen, Luming and Zheng, Quanshui and Xu, Zhiping, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.046314) (abstract)

Molecular dynamics study of the effect of pressure on the terahertz-region infrared spectrum of crystalline pentaerythritol tetranitrate, Pereverzev, Andrey and Sewell, Thomas D., CHEMICAL PHYSICS LETTERS, 515, 32-36 (2011). (DOI: 10.1016/j.cplett.2011.09.009) (abstract)

Kinetic activation-relaxation technique, Beland, Laurent Karim and Brommer, Peter and El-Mellouhi, Fedwa and Joly, Jean-Francois and Mousseau, Normand, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.046704) (abstract)

Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations, Lawson, John W. and Daw, Murray S. and Bauschlicher, Jr., Charles W., JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3647754) (abstract)

Effect of wall roughness on fluid transport resistance in nanopores, Xu, Baoxing and Li, Yibing and Park, Taehyo and Chen, Xi, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3651158) (abstract)

Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations, He, Yi and Shao, Qing and Tsao, Heng-Kwong and Chen, Shengfu and Goddard, III, William A. and Jiang, Shaoyi, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 11575-11580 (2011). (DOI: 10.1021/jp204682x) (abstract)

Polymer-induced entropic depletion potential, Cao, Xue-Zheng and Merlitz, Holger and Wu, Chen-Xu and Sommer, Jens-Uwe, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.041802) (abstract)

Ordering effects in disordered systems: the Au-Si system, Jakse, N. and Nguyen, T. L. T. and Pasturel, A., JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/40/404205) (abstract)

Reduction of phonon lifetimes and thermal conductivity of a carbon nanotube on amorphous silica, Ong, Zhun-Yong and Pop, Eric and Shiomi, Junichiro, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.165418) (abstract)

The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water, Limmer, David T. and Chandler, David, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3643333) (abstract)

Mechanical properties of grafold: a demonstration of strengthened graphene, Zheng, Yongping and Wei, Ning and Fan, Zheyong and Xu, Lanqing and Huang, Zhigao, NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/40/405701) (abstract)

Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity, McMahon, David P. and Cheung, David L. and Goris, Ludwig and Dacuna, Javier and Salleo, Alberto and Troisi, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 19386-19393 (2011). (DOI: 10.1021/jp207026s) (abstract)

Stress evolution during the oxidation of silicon nanowires in the sub-10 nm diameter regime, Kim, Byung-Hyun and Pamungkas, Mauludi Ariesto and Park, Mina and Kim, Gyubong and Lee, Kwang-Ryeol and Chung, Yong-Chae, APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3643038) (abstract)

Wave Propagation and Scattering in Deformed Single-Wall Carbon Nanotubes, Lin, Chuan and Wang, Hongtao and Yang, Wei, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2019-2024 (2011). (DOI: 10.1166/jctn.2011.1919) (abstract)

Thermal Conductivity Calculation with the Molecular Dynamics Direct Method I: More Robust Simulations of Solid Materials, Howell, P. C., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2129-2143 (2011). (DOI: 10.1166/jctn.2011.1935) (abstract)

Thermal Conductivity Calculation with the Molecular Dynamics Direct Method II: Improving the Computational Efficiency, Howell, P. C., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 2144-2154 (2011). (DOI: 10.1166/jctn.2011.1936) (abstract)

Application of a Continuum Mean Field Approximation to Fullerenes in Lipid Bilayers, Ranatunga, R. J. K. Udayana and Nielsen, Steven O., CURRENT NANOSCIENCE, 7, 667-673 (2011). (DOI: ) (abstract)

Interactions of End-functionalized Nanotubes with Lipid Vesicles: Spontaneous Insertion and Nanotube Self-Organization, Dutt, Meenakshi and Nayhouse, Michael J. and Kuksenok, Olga and Little, Steven R. and Balazs, Anna C., CURRENT NANOSCIENCE, 7, 699-715 (2011). (DOI: ) (abstract)

Atomistic Exploration of Deformation Properties of Copper Nanowires with Pre-Existing Defects, Zhan, H. F. and Gu, Y. T., CMES-COMPUTER MODELING IN ENGINEERING \& SCIENCES, 80, 23-56 (2011). (DOI: ) (abstract)

Parallel Molecular Dynamics with Irregular Domain Decomposition, Bisson, Mauro and Bernaschi, Massimo and Melchionna, Simone, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 10, 1071-1088 (2011). (DOI: 10.4208/cicp.140810.021210a) (abstract)

Thermal conductivity of periodic array of intermolecular junctions of silicon nanowires, Yang, Xueming and To, Albert C. and Kirca, Mesut, PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 44, 141-145 (2011). (DOI: 10.1016/j.physe.2011.08.003) (abstract)

Understanding properties of copoly(arylene ether nitrile)s high-performance polymer electrolyte membranes for fuel cells from molecular dynamics simulations, Ohkubo, Takahiro and Iwadate, Yasuhiko and Kim, Yu Seung and Henson, Neil and Choe, Yoong-Kee, THEORETICAL CHEMISTRY ACCOUNTS, 130, 555-561 (2011). (DOI: 10.1007/s00214-011-1056-z) (abstract)

Heat conduction in graphene flakes with inhomogeneous mass interface, Cheh, Jigger and Zhao, Hong, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, , (2011). (DOI: 10.1088/1742-5468/2011/10/P10031) (abstract)

Superductile, Wavy Silica Nanostructures Inspired by Diatom Algae, Garcia, Andre P. and Pugno, Nicola and Buehler, Markus J., ADVANCED ENGINEERING MATERIALS, 13, B405-B414 (2011). (DOI: 10.1002/adem.201080113) (abstract)

Quantifying Density Fluctuations in Volumes of All Shapes and Sizes Using Indirect Umbrella Sampling, Patel, Amish J. and Varilly, Patrick and Chandler, David and Garde, Shekhar, JOURNAL OF STATISTICAL PHYSICS, 145, 265-275 (2011). (DOI: 10.1007/s10955-011-0269-9) (abstract)

The Rise and Fall of Anomalies in Tetrahedral Liquids, Hujo, Waldemar and Jabes, B. Shadrack and Rana, Varun K. and Chakravarty, Charusita and Molinero, Valeria, JOURNAL OF STATISTICAL PHYSICS, 145, 293-312 (2011). (DOI: 10.1007/s10955-011-0293-9) (abstract)

Insights into Ligand-Protein Binding from Local Mechanical Response, Patel, Jagdish Suresh and Branduardi, Davide and Masetti, Matteo and Rocchia, Walter and Cavalli, Andrea, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3368-3378 (2011). (DOI: 10.1021/ct200324j) (abstract)

Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, JOURNAL OF NANOPARTICLE RESEARCH, 13, 5335-5346 (2011). (DOI: 10.1007/s11051-011-0519-4) (abstract)

Electrical Transport Properties of Oligothiophene-Based Molecular Films Studied by Current Sensing Atomic Force Microscopy, Hendriksen, Bas L. M. and Martin, Florent and Qi, Yabing and Mauldin, Clayton and Vukmirovic, Nenad and Ren, JunFeng and Wormeester, Herbert and Katan, Allard J. and Altoe, Virginia and Aloni, Shaul and Frechet, Jean M. J. and Wang, Lin-Wang and Salmeron, Miguel, NANO LETTERS, 11, 4107-4112 (2011). (DOI: 10.1021/nl202720y) (abstract)

Structure, stability and mechanical properties of internal interfaces in Cu64Zr36 nanoglasses studied by MD simulations, Ritter, Yvonne and Sopu, Daniel and Gleiter, Herbert and Albe, Karsten, ACTA MATERIALIA, 59, 6588-6593 (2011). (DOI: 10.1016/j.actamat.2011.07.013) (abstract)

Reversible phase transformation in graphene nano-ribbons: Lattice shearing based mechanism, Ma, F. and Sun, Y. J. and Ma, D. Y. and Xu, K. W. and Chu, Paul K., ACTA MATERIALIA, 59, 6783-6789 (2011). (DOI: 10.1016/j.actamat.2011.07.036) (abstract)

Deformation mechanisms, length scales and optimizing the mechanical properties of nanotwinned metals, Wu, Z. X. and Zhang, Y. W. and Srolovitz, D. J., ACTA MATERIALIA, 59, 6890-6900 (2011). (DOI: 10.1016/j.actamat.2011.07.038) (abstract)

Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in alpha-iron, Veiga, R. G. A. and Perez, M. and Becquart, C. S. and Clouet, E. and Domain, C., ACTA MATERIALIA, 59, 6963-6974 (2011). (DOI: 10.1016/j.actamat.2011.07.048) (abstract)

Thermal annealing of shear bands in deformed metallic glasses: Recovery mechanisms in Cu64Zr36 studied by molecular dynamics simulations, Ritter, Yvonne and Albe, Karsten, ACTA MATERIALIA, 59, 7082-7094 (2011). (DOI: 10.1016/j.actamat.2011.07.063) (abstract)

Effect of Temperature on Water Molecules in a Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach, Lee, Seung Geol and Choi, Ji Il and Koh, Wonsang and Jang, Seung Soon and Kim, Jongman and Kim, Gene, IEEE TRANSACTIONS ON COMPONENTS PACKAGING AND MANUFACTURING TECHNOLOGY, 1, 1533-1542 (2011). (DOI: 10.1109/TCPMT.2011.2160343) (abstract)

Curvature-dependent surface energy and implications for nanostructures, Chhapadia, P. and Mohammadi, P. and Sharma, P., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 59, 2103-2115 (2011). (DOI: 10.1016/j.jmps.2011.06.007) (abstract)

Deformation of silicon nanowires studied by molecular dynamics simulations, Guenole, Julien and Godet, Julien and Brochard, Sandrine, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/7/074003) (abstract)

Reaching theoretical strengths in nanocrystalline Cu by grain boundary doping, Vo, N. Q. and Schaefer, J. and Averback, R. S. and Albe, K. and Ashkenazy, Y. and Bellon, P., SCRIPTA MATERIALIA, 65, 660-663 (2011). (DOI: 10.1016/j.scriptamat.2011.06.048) (abstract)

Phonon dispersion measured directly from molecular dynamics simulations, Kong, Ling Ti, COMPUTER PHYSICS COMMUNICATIONS, 182, 2201-2207 (2011). (DOI: 10.1016/j.cpc.2011.04.019) (abstract)

Energetics and diffusional properties of He in BCC Mo: An empirical potential for molecular dynamics simulations, Zhang, Yongfeng and Millett, Paul C. and Tonks, Michael, COMPUTATIONAL MATERIALS SCIENCE, 50, 3224-3229 (2011). (DOI: 10.1016/j.commatsci.2011.06.005) (abstract)

Molecular dynamics study of the thermal conductivity of amorphous nanoporous silica, Coquil, Thomas and Fang, Jin and Pilon, Laurent, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 4540-4548 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.06.024) (abstract)

Effect of Cutoff Radius on the Surface Tension of Nanoscale Bubbles, Cosden, Ian A. and Lukes, Jennifer R., JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 133, (2011). (DOI: 10.1115/1.4004167) (abstract)

Strain enhanced defect reactivity at grain boundaries in polycrystalline graphene, Wang, Bin and Puzyrev, Yevgeniy and Pantelides, Sokrates T., CARBON, 49, 3983-3988 (2011). (DOI: 10.1016/j.carbon.2011.05.038) (abstract)

The Influence of Molecular Adsorption on Elongating Gold Nanowires, French, William R. and Iacovella, Christopher R. and Cummings, Peter T., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 18422-18433 (2011). (DOI: 10.1021/jp203837r) (abstract)

Aggregation of polymer-grafted nanoparticles in good solvents: A hierarchical modeling method, Cheng, Lisheng and Cao, Dapeng, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3638176) (abstract)

A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide, Liu, Hongjun and Maginn, Edward, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3643124) (abstract)

Liquid water can slip on a hydrophilic surface, Ho, Tuan Anh and Papavassiliou, Dimitrios V. and Lee, Lloyd L. and Striolo, Alberto, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 16170-16175 (2011). (DOI: 10.1073/pnas.1105189108) (abstract)

Structure of solvent-free grafted nanoparticles: Molecular dynamics and density-functional theory, Chremos, Alexandros and Panagiotopoulos, Athanassios Z. and Yu, Hsiu-Yu and Koch, Donald L., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3638179) (abstract)

Scaling laws for thermal conductivity of crystalline nanoporous silicon based on molecular dynamics simulations, Fang, Jin and Pilon, Laurent, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3638054) (abstract)

Single mode phonon energy transmission in functionalized carbon nanotubes, Lee, Jonghoon and Varshney, Vikas and Roy, Ajit K. and Farmer, Barry L., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3633514) (abstract)

First-principle approach to rescale the dynamics of simulated coarse-grained macromolecular liquids, Lyubimov, I. and Guenza, M. G., PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.031801) (abstract)

Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity, Larsen, Gregory S. and Lin, Ping and Hart, Kyle E. and Colina, Coray M., MACROMOLECULES, 44, 6944-6951 (2011). (DOI: 10.1021/ma200345v) (abstract)

Starlike Polymer Brushes, Merlitz, Holger and Wu, Chen-Xu and Sommer, Jens-Uwe, MACROMOLECULES, 44, 7043-7049 (2011). (DOI: 10.1021/ma201363u) (abstract)

Nonlinear thermal transport and negative differential thermal conductance in graphene nanoribbons, Hu, Jiuning and Wang, Yan and Vallabhaneni, Ajit and Ruan, Xiulin and Chen, Yong P., APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3630026) (abstract)

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials, Devine, Bryce and Shan, Tzu-Ray and Cheng, Yu-Ting and McGaughey, Alan J. H. and Lee, Minyoung and Phillpot, Simon R. and Sinnott, Susan B., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.125308) (abstract)

Origin of splitting of the second peak in the pair-distribution function for metallic glasses, Pan, S. P. and Qin, J. Y. and Wang, W. M. and Gu, T. K., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.092201) (abstract)

Impact of medium-range order on the glass transition in liquid Ni-Si alloys, Lu, Y. J. and Entel, P., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.104203) (abstract)

Radiation-induced damage and evolution of defects in Mo, Starikov, Sergey V. and Insepov, Zeke and Rest, Jeffrey and Kuksin, Alexey Yu. and Norman, Genri E. and Stegailov, Vladimir V. and Yanilkin, Alexey V., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.104109) (abstract)

Nanoscale Organization in Aqueous Dicationic Ionic Liquid Solutions, Bhargava, B. L. and Klein, Michael L., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10439-10446 (2011). (DOI: 10.1021/jp204413n) (abstract)

Molecular Dynamics Simulations of Carbon Dioxide and Water at an Ionic Liquid Interface, Perez-Blanco, Marcos E. and Maginn, Edward J., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10488-10499 (2011). (DOI: 10.1021/jp203838j) (abstract)

Novel numerical method for calculating the pressure tensor in spherical coordinates for molecular systems, Nakamura, Takenobu and Shinoda, Wataru and Ikeshoji, Tamio, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3626410) (abstract)

Interaction between Brush Layers of Bottle-Brush Polyelectrolytes: Molecular Dynamics Simulations, Russano, Daniel and Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., LANGMUIR, 27, 11044-11051 (2011). (DOI: 10.1021/la2018067) (abstract)

Self-organizing bioinspired oligothiophene-oligopeptide hybrids, Shaytan, Alexey K. and Schillinger, Eva-Kathrin and Mena-Osteritz, Elena and Schmid, Sylvia and Khalatur, Pavel G. and Baeuerle, Peter and Khokhlov, Alexei R., BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 2, 525-544 (2011). (DOI: 10.3762/bjnano.2.57) (abstract)

Molecular dynamics simulations of the scratch test on linear amorphous polymer surfaces: A study of the local friction coefficient, Solar, M. and Meyer, H. and Gauthier, C. and Benzerara, O. and Schirrer, R. and Baschnagel, J., WEAR, 271, 2751-2758 (2011). (DOI: 10.1016/j.wear.2011.05.026) (abstract)

Melting temperature of tungsten from two ab initio approaches, Wang, L. G. and van de Walle, A. and Alfe, D., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.092102) (abstract)

Step driven competitive epitaxial and self-limited growth of graphene on copper surface, Fan, Lili and Li, Zhen and Xu, Zhiping and Wang, Kunlin and Wei, Jinquan and Li, Xiao and Zou, Jie and Wu, Dehai and Zhu, Hongwei, AIP ADVANCES, 1, (2011). (DOI: 10.1063/1.3631775) (abstract)

Melting of iron at the Earth's core conditions by molecular dynamics simulation, Wu, Y. N. and Wang, D. M. and Huang, Y. S., AIP ADVANCES, 1, (2011). (DOI: 10.1063/1.3624736) (abstract)

The Role of Interface Structure in Spallation of a Layered Nanocomposite, Gupta, Niraj and Baskes, M. I. and Srinivasan, S. G., JOM, 63, 74-77 (2011). (DOI: ) (abstract)

Molecular Dynamics Simulation of Defect Substructure Evolution and Mechanisms of Plastic Deformation in Aluminium Nanocrystals, Gordienko, Yu G., METALLOFIZIKA I NOVEISHIE TEKHNOLOGII, 33, 1217-1247 (2011). (DOI: ) (abstract)

PERFORMANCE IMPLICATIONS OF NONUNIFORM DEVICE TOPOLOGIES IN SCALABLE HETEROGENEOUS ARCHITECTURES, Meredith, Jeremy S. and Roth, Philip C. and Spafford, Kyle L. and Vetter, Jeffrey S., IEEE MICRO, 31, 66-75 (2011). (DOI: ) (abstract)

Thermal transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations, Bagri, Akbar and Kim, Sang-Pil and Ruoff, Rodney S. and Shenoy, Vivek B., NANO LETTERS, 11, 3917-3921 (2011). (DOI: 10.1021/nl202118d) (abstract)

Simulating interaction of two symmetric grain boundaries under shear strain conditions, Dmitriev, A. I. and Nikonov, A. Yu., TECHNICAL PHYSICS LETTERS, 37, 884-887 (2011). (DOI: 10.1134/S1063785011090185) (abstract)

Self-Assembling Nanofibers from Thiophene - Peptide Diblock Oligomers: A Combined Experimental and Computer Simulations Study, Shaytan, Alexey K. and Schillinger, Eva-Kathrin and Khalatur, Pavel G. and Mena-Osteritz, Elena and Hentschel, Jens and Boerner, Hans G. and Baeuerle, Peter and Khokhlov, Alexei R., ACS NANO, 5, 6894-6909 (2011). (DOI: 10.1021/nn2011943) (abstract)

Controlling the Velocity of Jumping Nanodroplets Via Their Initial Shape and Temperature, Fuentes-Cabrera, Miguel and Rhodes, Bradley H. and Baskes, Michael I. and Terrones, Humberto and Fowlkes, Jason D. and Simpson, Michael L. and Rack, Philip D., ACS NANO, 5, 7130-7136 (2011). (DOI: 10.1021/nn2018254) (abstract)

Reactive molecular dynamics simulation of early stage of dry oxidation of Si (100) surface, Pamungkas, Mauludi Ariesto and Joe, Minwoong and Kim, Byung-Hyun and Lee, Kwang-Ryeol, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3632968) (abstract)

Atomistic insights into dislocation-based mechanisms of void growth and coalescence, Mi, Changwen and Buttry, Daniel A. and Sharma, Pradeep and Kouris, Demitris A., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 59, 1858-1871 (2011). (DOI: 10.1016/j.jmps.2011.05.008) (abstract)

A conceptual thermal actuation system driven by interface tension of nanofluids, Xu, Baoxing and Qiao, Yu and Park, Taehyo and Tak, Moonho and Zhou, Qulan and Chen, Xi, ENERGY \& ENVIRONMENTAL SCIENCE, 4, 3632-3639 (2011). (DOI: 10.1039/c1ee01405f) (abstract)

Acidities of confined water in interlayer space of clay minerals, Liu, Xiandong and Lu, Xiancai and Wang, Rucheng and Meijer, Evert Jan and Zhou, Huiqun, GEOCHIMICA ET COSMOCHIMICA ACTA, 75, 4978-4986 (2011). (DOI: 10.1016/j.gca.2011.06.011) (abstract)

A constitutive model with microstructure evolution for flow of rate-independent granular materials, Sun, Jin and Sundaresan, Sankaran, JOURNAL OF FLUID MECHANICS, 682, 590-616 (2011). (DOI: 10.1017/jfm.2011.251) (abstract)

Molten salt eutectics from atomistic simulations, Jayaraman, Saivenkataraman and Thompson, Aidan P. and von Lilienfeld, O. Anatole, PHYSICAL REVIEW E, 84, (2011). (DOI: 10.1103/PhysRevE.84.030201) (abstract)

Structural Transitions of Solvent-Free Oligomer-Grafted Nanoparticles, Chremos, Alexandros and Panagiotopoulos, Athanassios Z., PHYSICAL REVIEW LETTERS, 107, (2011). (DOI: 10.1103/PhysRevLett.107.105503) (abstract)

Application of Carbon Nanotubes for Removing Organic Contaminants from Water, Ma, Xingmao and Tsige, Mesfin and Uddin, Sheikh and Talapatra, Saikat, MATERIALS EXPRESS, 1, 183-200 (2011). (DOI: 10.1166/mex.2011.1023) (abstract)

Effects of temperature and strain rate on fracture properties of amorphous silicon nitride, Liao, Ningbo and Tao, Xi and Zhang, Miao and Xue, Wei, JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 22, 1346-1349 (2011). (DOI: 10.1007/s10854-011-0311-3) (abstract)

Friction, slip and structural inhomogeneity of the buried interface, Dong, Y. and Li, Q. and Wu, J. and Martini, A., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/6/065003) (abstract)

Thermodynamic properties of gold-water nanolayer mixtures using molecular dynamics, Puliti, Gianluca and Paolucci, Samuel and Sen, Mihir, JOURNAL OF NANOPARTICLE RESEARCH, 13, 4277-4293 (2011). (DOI: 10.1007/s11051-011-0373-4) (abstract)

Molecular dynamics simulations of the relaxation processes in the condensed matter on GPUs, Morozov, I. V. and Kazennov, A. M. and Bystryi, R. G. and Norman, G. E. and Pisarev, V. V. and Stegailov, V. V., COMPUTER PHYSICS COMMUNICATIONS, 182, 1974-1978 (2011). (DOI: 10.1016/j.cpc.2010.12.026) (abstract)

Automatic distributed workflow generation with GridMD library, Morozov, I. V. and Valuev, I. A., COMPUTER PHYSICS COMMUNICATIONS, 182, 2052-2058 (2011). (DOI: 10.1016/j.cpc.2011.01.005) (abstract)

A molecular simulation of interactions between graphene nanosheets and supercritical CO2, Wu, Bin and Yang, Xiaoning, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 361, 1-8 (2011). (DOI: 10.1016/j.jcis.2011.05.021) (abstract)

Thermal conductivity reduction in core-shell nanowires, Hu, Ming and Zhang, Xiaoliang and Giapis, Konstantinos P. and Poulikakos, Dimos, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.085442) (abstract)

General approach for preparing atomistically detailed model structures of amorphous polymers, Khare, Ketan S. and Khare, Rajesh, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 242, (2011). (DOI: ) (abstract)

Improved Classical United-Atom Force Field for Imidazolium-Based Ionic Liquids: Tetrafluoroborate, Hexafluorophosphate, Methylsulfate, Trifluoromethylsulfonate, Acetate, Trifluoroacetate, and Bis(trifluoromethylsulfonyl)amide, Zhong, Xiujuan and Liu, Zhiping and Cao, Dapeng, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10027-10040 (2011). (DOI: 10.1021/jp204148q) (abstract)

Local Ionic Environment around Polyvalent Nucleic Acid-Functionalized Nanoparticles, Zwanikken, Jos W. and Guo, Peijun and Mirkin, Chad A. and de la Cruz, Monica Olvera, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 16368-16373 (2011). (DOI: 10.1021/jp205583j) (abstract)

Pseudoelastic Deformation during Nanoscale Adhesive Contact Formation, Mordehai, Dan and Rabkin, Eugen and Srolovitz, David J., PHYSICAL REVIEW LETTERS, 107, (2011). (DOI: 10.1103/PhysRevLett.107.096101) (abstract)

Void formation in melt-grown silicon studied by molecular dynamics simulations: From grown-in faulted dislocation loops to vacancy clusters, Pohl, Johan and Albe, Karsten, APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3630028) (abstract)

Order parameters for the multistep crystallization of clathrate hydrates, Jacobson, Liam C. and Matsumoto, Masakazu and Molinero, Valeria, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3613667) (abstract)

An enthalpy landscape view of homogeneous melting in crystals, Nieves, Alex M. and Sinno, Talid, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3624656) (abstract)

Determining factors of thermoelectric properties of semiconductor nanowires, Demchenko, Denis O. and Heinz, Peter D. and Lee, Byounghak, NANOSCALE RESEARCH LETTERS, 6, (2011). (DOI: 10.1186/1556-276X-6-502) (abstract)

Effects of epitaxial strain on the melting of supported nickel nanoparticles, Schebarchov, D. and Hendy, S. C., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.085407) (abstract)

Hydrodynamics in Clay Nanopores, Botan, Alexandru and Rotenberg, Benjamin and Marry, Virginie and Turq, Pierre and Noetinger, Benoit, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 16109-16115 (2011). (DOI: 10.1021/jp204772c) (abstract)

Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic Imidazolate Framework-8, Sava, Dorina F. and Rodriguez, Mark A. and Chapman, Karena W. and Chupas, Peter J. and Greathouse, Jeffery A. and Crozier, Paul S. and Nenoff, Tina M., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 12398-12401 (2011). (DOI: 10.1021/ja204757x) (abstract)

A practical integral equation for the structure and thermodynamics of hard sphere Coulomb fluids, Zwanikken, Jos W. and Jha, Prateek K. and de la Cruz, Monica Olvera, JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3624809) (abstract)

Effect of substrate modes on thermal transport in supported graphene, Ong, Zhun-Yong and Pop, Eric, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.075471) (abstract)

Molecular dynamics study of nanoparticle stability at liquid interfaces: Effect of nanoparticle-solvent interaction and capillary waves, Cheung, David L., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3618553) (abstract)

Diffusive molecular dynamics and its application to nanoindentation and sintering, Li, Ju and Sarkar, Sanket and Cox, William T. and Lenosky, Thomas J. and Bitzek, Erik and Wang, Yunzhi, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.054103) (abstract)

Fluctuation-Induced Tunneling Conductivity in Nanoporous TiO2 Thin Films, Konezny, Steven J. and Richter, Christiaan and Snoeberger, III, Robert C. and Parent, Alexander R. and Brudvig, Gary W. and Schmuttenmaer, Charles A. and Batista, Victor S., JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 1931-1936 (2011). (DOI: 10.1021/jz200853v) (abstract)

A Novel Method to Improve Crystallinity of Supported Nanoparticles Using Low Melting Point Metals, Liu, Yan and Zhu, Zhenping and Liu, Guangyi and Xu, Zhenghe and Kuznicki, Steven M. and Zhang, Hao, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 14591-14597 (2011). (DOI: 10.1021/jp203155z) (abstract)

Structure and Dynamics of Neat and CO2-Reacted Ionic Liquid Tetrabutylphosphonium 2-Cyanopyrrolide, Wu, Hao and Shah, Jindal K. and Tenney, Craig M. and Rosch, Thomas W. and Maginn, Edward J., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 50, 8983-8993 (2011). (DOI: 10.1021/ie200518f) (abstract)

Efficient Implementations of Molecular Dynamics Simulations for Lennard-Jones Systems, Watanabe, Hiroshi and Suzuki, Masaru and Ito, Nobuyasu, PROGRESS OF THEORETICAL PHYSICS, 126, 203-235 (2011). (DOI: ) (abstract)

The stress response in confined arrays of frictional and frictionless particles, Cakir, Abdullah and Silbert, Leonardo E., JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, , (2011). (DOI: 10.1088/1742-5468/2011/08/P08005) (abstract)

Viscous damping of nanobeam resonators: Humidity, thermal noise, and a paddling effect, Chen, Chao and Ma, Ming and Liu, Jefferson Zhe and Zheng, Quanshui and Xu, Zhiping, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3619854) (abstract)

Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary conditions, da Cruz, Carolina Abs and Termentzidis, Konstantinos and Chantrenne, Patrice and Kleber, Xavier, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3615826) (abstract)

Thermal transport in graphene-based nanocomposite, Hu, Lin and Desai, Tapan and Keblinski, Pawel, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3610386) (abstract)

Observation of nonclassical scaling laws in the quality factors of cantilevered carbon nanotube resonators, Vallabhaneni, Ajit K. and Rhoads, Jeffrey F. and Murthy, Jayathi Y. and Ruan, Xiulin, JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3611396) (abstract)

Interface thermal resistance and thermal rectification in hybrid graphene-graphane nanoribbons: A nonequilibrium molecular dynamics study, Rajabpour, A. and Allaei, S. M. Vaez and Kowsary, F., APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3622480) (abstract)

Size effect in compression of single-crystal gold microparticles, Mordehai, Dan and Lee, Seok-Woo and Backes, Bjoern and Srolovitz, David J. and Nix, William D. and Rabkin, Eugen, ACTA MATERIALIA, 59, 5202-5215 (2011). (DOI: 10.1016/j.actamat.2011.04.057) (abstract)

Dynamics of polymers across an interface, Pierce, F. and Perahia, D. and Grest, G. S., EPL, 95, (2011). (DOI: 10.1209/0295-5075/95/46001) (abstract)

Laser ablation of gold: Experiment and atomistic simulation, Starikov, S. V. and Stegailov, V. V. and Norman, G. E. and Fortov, V. E. and Ishino, M. and Tanaka, M. and Hasegawa, N. and Nishikino, M. and Ohba, T. and Kaihori, T. and Ochi, E. and Imazono, T. and Kavachi, T. and Tamotsu, S. and Pikuz, T. A. and Skobelev, I. Yu. and Faenov, A. Ya., JETP LETTERS, 93, 642-647 (2011). (DOI: 10.1134/S0021364011110129) (abstract)

A nanoscale numerical model of calcium silicate hydrate, Fonseca, P. C. and Jennings, H. M. and Andrade, J. E., MECHANICS OF MATERIALS, 43, 408-419 (2011). (DOI: 10.1016/j.mechmat.2011.05.004) (abstract)

Formation of fibrillar aggregates in concentrated solutions of rigid-chain amphiphilic macromolecules with fixed torsion and bend angles, Glagolev, M. K. and Vasilevskaya, V. V. and Khokhlov, A. R., POLYMER SCIENCE SERIES A, 53, 733-743 (2011). (DOI: 10.1134/S0965545X11080037) (abstract)

Interatomic potentials for Zirconium Diboride and Hafnium Diboride, Daw, Murray S. and Lawson, John W. and Bauschlicher, Jr., Charles W., COMPUTATIONAL MATERIALS SCIENCE, 50, 2828-2835 (2011). (DOI: 10.1016/j.commatsci.2011.04.038) (abstract)

Atomistic simulations on the mechanical properties of a silicon nanofilm covered with graphene, Jing, Yuhang and Aluru, N. R., COMPUTATIONAL MATERIALS SCIENCE, 50, 3063-3066 (2011). (DOI: 10.1016/j.commatsci.2011.05.029) (abstract)

On the wear mechanism of thin nickel film during AFM-based scratching process using molecular dynamics, Khan, Hanif Muhammad and Kim, Sung-Gaun, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 25, 2111-2120 (2011). (DOI: 10.1007/s12206-011-0606-6) (abstract)

Homogeneous nucleation of dislocations, Norman, G. E. and Yanilkin, A. V., PHYSICS OF THE SOLID STATE, 53, 1614-1619 (2011). (DOI: 10.1134/S1063783411080221) (abstract)

NANOSCALE VIEW OF SHOCK WAVE PROPAGATION IN SINGLE CRYSTAL FE,W, AND TA FOR NUCLEAR FUSION TECHNOLOGY, Cuesta-Lopez, Santiago and Perlado, J. M., FUSION SCIENCE AND TECHNOLOGY, 60, 590-594 (2011). (DOI: ) (abstract)

Modelling proteins: Conformational sampling and reconstruction of folding kinetics, Klenin, Konstantin and Strode, Birgit and Wales, David J. and Wenzel, Wolfgang, BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 1814, 977-1000 (2011). (DOI: 10.1016/j.bbapap.2010.09.006) (abstract)

Dynamical simulations of radiation damage induced by 10 keV energetic recoils in UO2, Tian, X. F. and Gao, T. and Long, Chongsheng and Li, JiuKai and Jiang, Gang and Xiao, Hongxing, NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 269, 1771-1776 (2011). (DOI: 10.1016/j.nimb.2011.04.115) (abstract)

A molecular model for carbon black primary particles with internal nanoporosity, Ban, Shuai and Malek, Koroush and Huang, Cheng and Liu, Zhongsheng, CARBON, 49, 3362-3370 (2011). (DOI: 10.1016/j.carbon.2011.04.044) (abstract)

Calculation of the substitutional fraction of ion-implanted He in an alpha-Fe target, Erhart, Paul and Marian, Jaime, JOURNAL OF NUCLEAR MATERIALS, 414, 426-430 (2011). (DOI: 10.1016/j.jnucmat.2011.05.017) (abstract)

Functionality of conventional brake friction materials - Perceptions from findings observed at different length scales, Oesterle, W. and Dmitriev, A. I., WEAR, 271, 2198-2207 (2011). (DOI: 10.1016/j.wear.2010.11.035) (abstract)

Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants, Morgado, Pedro and Laginhas, Carlos M. C. and Ben Lewis, J. and McCabe, Clare and Martins, Luis F. G. and Filipe, Eduardo J. M., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 9130-9139 (2011). (DOI: 10.1021/jp201364k) (abstract)

Polyelectrolytes in Salt Solutions: Molecular Dynamics Simulations, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., MACROMOLECULES, 44, 5798-5816 (2011). (DOI: 10.1021/ma2007943) (abstract)

Crystallization of amorphous silicon induced by mechanical shear deformations, Kerrache, Ali and Mousseau, Normand and Lewis, Laurent J., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.014110) (abstract)

Ultrafast nano-oscillators based on interlayer-bridged carbon nanoscrolls, Zhang, Zhao and Li, Teng, NANOSCALE RESEARCH LETTERS, 6, (2011). (DOI: 10.1186/1556-276X-6-470) (abstract)

Mechanical and thermal transport properties of graphene with defects, Hao, Feng and Fang, Daining and Xu, Zhiping, APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3615290) (abstract)

Anisotropic size effect in strength in coherent nanowires with tilted twins, Wei, Yujie, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.014107) (abstract)

Entropy and the driving force for the filling of carbon nanotubes with water, Pascal, Tod A. and Goddard, William A. and Jung, Yousung, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 108, 11794-11798 (2011). (DOI: 10.1073/pnas.1108073108) (abstract)

Atomistic predictions of dislocation nucleation with transition state theory, Nguyen, L. D. and Baker, K. L. and Warner, D. H., PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.024118) (abstract)

A molecular dynamics simulation study of the crystal-melt interfacial free energy and its anisotropy in the Cu-Ag-Au ternary system, Potter, A. A. and Hoyt, J. J., JOURNAL OF CRYSTAL GROWTH, 327, 227-232 (2011). (DOI: 10.1016/j.jcrysgro.2011.05.015) (abstract)

Why is Understanding Glassy Polymer Mechanics So Difficult?, Hoy, Robert S., JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 49, 979-984 (2011). (DOI: 10.1002/polb.22276) (abstract)

Time-dependent density functional study of field emission from nanotubes composed of C, BN, SiC, Si, and GaN, Driscoll, Joseph A. and Bubin, Sergiy and French, William R. and Varga, Kalman, NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/28/285702) (abstract)

Molecular conformational stability in cyclotrimethylene trinitramine crystals, Mathew, N. and Picu, R. C., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3609769) (abstract)

Molecular simulation of bundle-like crystal nucleation from n-eicosane melts, Yi, Peng and Rutledge, Gregory C., JOURNAL OF CHEMICAL PHYSICS, 135, (2011). (DOI: 10.1063/1.3608056) (abstract)

Molecular dynamics simulations of nanometric metallic multilayers: Reactivity of the Ni-Al system, Baras, Florence and Politano, Olivier, PHYSICAL REVIEW B, 84, (2011). (DOI: 10.1103/PhysRevB.84.024113) (abstract)

Heat conduction across a solid-solid interface: Understanding nanoscale interfacial effects on thermal resistance, Balasubramanian, Ganesh and Puri, Ishwar K., APPLIED PHYSICS LETTERS, 99, (2011). (DOI: 10.1063/1.3607477) (abstract)

Composition mapping in InGaN by scanning transmission electron microscopy, Rosenauer, Andreas and Mehrtens, Thorsten and Mueller, Knut and Gries, Katharina and Schowalter, Marco and Satyam, Parlapalli Venkata and Bley, Stephanie and Tessarek, Christian and Hommel, Detlef and Sebald, Katrin and Seyfried, Moritz and Gutowski, Juergen and Avramescu, Adrian and Engl, Karl and Lutgen, Stephan, ULTRAMICROSCOPY, 111, 1316-1327 (2011). (DOI: 10.1016/j.ultramic.2011.04.009) (abstract)

Effect of temperature on structure and water transport of hydrated sulfonated poly(ether ether ketone): A molecular dynamics simulation approach, Brunello, Giuseppe F. and Mateker, William R. and Lee, Seung Geol and Il Choi, Ji and Jang, Seung Soon, JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY, 3, (2011). (DOI: 10.1063/1.3608912) (abstract)

Novel approaches to multiscale modelling in materials science, Elliott, J. A., INTERNATIONAL MATERIALS REVIEWS, 56, 207-225 (2011). (DOI: 10.1179/1743280410Y.0000000002) (abstract)

Effect of Cu and Ag solute segregation on beta Sn grain boundary diffusivity, Sellers, Michael S. and Schultz, Andrew J. and Basaran, Cemal and Kofke, David A., JOURNAL OF APPLIED PHYSICS, 110, (2011). (DOI: 10.1063/1.3606421) (abstract)

The effects of vacancy defects and nitrogen doping on the thermal conductivity of armchair (10,10) single-wall carbon nanotubes, Chien, Shih-Kai and Yang, Yue-Tzu and Chen, Cha'o-Kuang, SOLID STATE COMMUNICATIONS, 151, 1004-1008 (2011). (DOI: 10.1016/j.ssc.2011.04.025) (abstract)

Quantification of Computational Uncertainty for Molecular and Continuum Methods in Thermo-Fluid Sciences, Drikakis, Dimitris and Asproulis, Nikolaos, APPLIED MECHANICS REVIEWS, 64, (2011). (DOI: 10.1115/1.4006213) (abstract)

The minimal nanowire: Mechanical properties of carbyne, Nair, A. K. and Cranford, S. W. and Buehler, M. J., EPL, 95, (2011). (DOI: 10.1209/0295-5075/95/16002) (abstract)

Twisted and coiled ultralong multilayer graphene ribbons, Cranford, Steven and Buehler, Markus J., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/5/054003) (abstract)

Liquid-liquid critical point in supercooled silicon, Vasisht, Vishwas V. and Saw, Shibu and Sastry, Srikanth, NATURE PHYSICS, 7, 549-553 (2011). (DOI: 10.1038/NPHYS1993) (abstract)

Structural solution using molecular dynamics: Fundamentals and a case study of epoxy-silica interface, Bueyuekoeztuerk, Oral and Buehler, Markus J. and Lau, Denvid and Tuakta, Chakrapan, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 48, 2131-2140 (2011). (DOI: 10.1016/j.ijsolstr.2011.03.018) (abstract)

A Monte-Carlo study of the phonon transport in nanowire-embedded composites, Huang, Mei-Jiau and Kang, Ting-Yu, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 50, 1156-1163 (2011). (DOI: 10.1016/j.ijthermalsci.2011.02.011) (abstract)

Phase Transitions of Water in Graphite and Mica Pores, Srivastava, Rajat and Docherty, Hugh and Singh, Jayant K. and Cummings, Peter T., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 12448-12457 (2011). (DOI: 10.1021/jp2003563) (abstract)

Conformational study of a single molecule of poly para phenylene ethynylenes in dilute solutions, Maskey, Sabina and Pierce, Flint and Perahia, Dvora and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3604820) (abstract)

Terahertz spectrum and normal-mode relaxation in pentaerythritol tetranitrate: Effect of changes in bond-stretching force-field terms, Pereverzeva, Andrey and Sewellb, Thomas D., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3600756) (abstract)

Accuracy of existing atomic potentials for the CdTe semiconductor compound, Ward, D. K. and Zhou, X. W. and Wong, B. M. and Doty, F. P. and Zimmerman, J. A., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3596746) (abstract)

Order and Phase Behavior of a Cylinder Forming Diblock Copolymers and Nano-Particles Mixture in Confinement: A Molecular Dynamics Study, Shagolsem, Lenin S. and Sommer, Jens-Uwe, MACROMOLECULAR THEORY AND SIMULATIONS, 20, 329-339 (2011). (DOI: 10.1002/mats.201000095) (abstract)

Determination of Binding Energy and Solubility Parameters for Functionalized Gold Nanoparticles by Molecular Dynamics Simulation, Henz, Brian J. and Chung, Peter W. and Andzelm, Jan W. and Chantawansri, Tanya L. and Lenhart, Joseph L. and Beyer, Frederick L., LANGMUIR, 27, 7836-7842 (2011). (DOI: 10.1021/la2005024) (abstract)

Nanoparticle Dispersion and Aggregation in Polymer Nanocomposites: Insights from Molecular Dynamics Simulation, Liu, Jun and Gao, Yangang and Cao, Dapeng and Zhang, Liqun and Guo, Zhanhu, LANGMUIR, 27, 7926-7933 (2011). (DOI: 10.1021/la201073m) (abstract)

Heat conduction across molecular junctions between nanoparticles, Merabia, Samy and Barrat, Jean-Louis and Lewis, Laurent J., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3600667) (abstract)

Nanophase Segregation in Supercooled Aqueous Solutions and Their Glasses Driven by the Polyamorphism of Water, Le, Ly and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY A, 115, 5900-5907 (2011). (DOI: 10.1021/jp1102065) (abstract)

Quantifying the defect-dominated size effect of fracture strain in single crystalline ZnO nanowires, He, Mo-Rigen and Xiao, Pan and Zhao, Jiong and Dai, Sheng and Ke, Fujiu and Zhu, Jing, JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3594655) (abstract)

Evaporation of Lennard-Jones fluids, Cheng, Shengfeng and Lechman, Jeremy B. and Plimpton, Steven J. and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3595260) (abstract)

Effect of sp(3)-hybridized defects on the oscillatory behavior of carbon nanotube oscillators, Guo, Taiyu and Ding, Tony Weixi and Pei, Qing-Xiang and Zhang, Yong-Wei, PHYSICS LETTERS A, 375, 2400-2404 (2011). (DOI: 10.1016/j.physleta.2011.05.003) (abstract)

Flowing damage in ion-implanted amorphous silicon, Pothier, Jean-Christophe and Schiettekatte, Francois and Lewis, Laurent J., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.235206) (abstract)

Relationship between hardness and dislocation processes in a nanocrystalline metal at the atomic scale, Sansoz, Frederic and Stevenson, Kevin D., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.224101) (abstract)

Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics, Buesser, B. and Groehn, A. J. and Pratsinis, S. E., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 11030-11035 (2011). (DOI: 10.1021/jp2032302) (abstract)

Packing of Soft Asymmetric Dumbbells, Saric, Andela and Bozorgui, Behnaz and Cacciuto, Angelo, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 7182-7189 (2011). (DOI: 10.1021/jp107545w) (abstract)

Phonostat: Thermostatting phonons in molecular dynamics simulations, Raghunathan, Rajamani and Greaney, P. Alex and Grossman, Jeffrey C., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3597605) (abstract)

Universal Stability and Temperature Dependent Phase Transformation in Group VIIIB-IB Transition Metal FCC Nanowires, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 10394-10398 (2011). (DOI: 10.1021/jp2006815) (abstract)

Molecular Dynamics Simulations Using Graphics Processing Units, Baker, John A. and Hirst, Jonathan D., MOLECULAR INFORMATICS, 30, 498-504 (2011). (DOI: 10.1002/minf.201100042) (abstract)

Multi-scale simulations of in-depth pyrolysis of charring ablative thermal protection material, Cheng, Gary C. and Venkatachari, Balaji Shankar and Cozmuta, Ioana, COMPUTERS \& FLUIDS, 45, 191-196 (2011). (DOI: 10.1016/j.compfluid.2010.10.023) (abstract)

Influence of dislocation density on the pop-in behavior and indentation size effect in CaF2 single crystals: Experiments and molecular dynamics simulations, Lodes, M. A. and Hartmaier, A. and Goeken, M. and Durst, K., ACTA MATERIALIA, 59, 4264-4273 (2011). (DOI: 10.1016/j.actamat.2011.03.050) (abstract)

Effect of uniaxial loading on the structural anisotropy and the dynamics of atoms of Cu50Zr50 metallic glasses within the elastic regime studied by molecular dynamics simulation, Zhang, Y. and Mattern, N. and Eckert, J., ACTA MATERIALIA, 59, 4303-4313 (2011). (DOI: 10.1016/j.actamat.2011.03.054) (abstract)

Surface eigen-displacement and surface Poisson's ratios of solids, Zhang, Tong-Yi and Ren, Hang and Wang, Zhi-Jia and Sun, Sheng, ACTA MATERIALIA, 59, 4437-4447 (2011). (DOI: 10.1016/j.actamat.2011.03.067) (abstract)

Non-equilibrium grain boundary structure and inelastic deformation using atomistic simulations, Tucker, Garritt J. and McDowell, David L., INTERNATIONAL JOURNAL OF PLASTICITY, 27, 841-857 (2011). (DOI: 10.1016/j.ijplas.2010.09.011) (abstract)

A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling, Templeton, Jeremy A. and Jones, Reese E. and Lee, Jonathan W. and Zimmerman, Jonathan A. and Wong, Bryan M., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1736-1749 (2011). (DOI: 10.1021/ct100727g) (abstract)

Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model, Huang, Shao-Nung and Pascal, Tod A. and Goddard, III, William A. and Maiti, Prabal K. and Lin, Shiang-Tai, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1893-1901 (2011). (DOI: 10.1021/ct200211b) (abstract)

CafeMol: A Coarse-Grained Biomolecular Simulator for Simulating Proteins at Work, Kenzaki, Hiroo and Koga, Nobuyasu and Hori, Naoto and Kanada, Ryo and Li, Wenfei and Okazaki, Kei-ichi and Yao, Xin-Qiu and Takada, Shoji, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1979-1989 (2011). (DOI: 10.1021/ct2001045) (abstract)

An analysis on nanovoid growth in body-centered cubic single crystalline vanadium, Xu, S. Z. and Hao, Z. M. and Su, Y. Q. and Yu, Y. and Wan, Q. and Hu, W. J., COMPUTATIONAL MATERIALS SCIENCE, 50, 2411-2421 (2011). (DOI: 10.1016/j.commatsci.2011.03.019) (abstract)

Atomistic simulation study of atomic size effects on B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) crystal stability of binary ionic compounds, Zhou, X. W. and Doty, F. P. and Yang, P., COMPUTATIONAL MATERIALS SCIENCE, 50, 2470-2481 (2011). (DOI: 10.1016/j.commatsci.2011.03.028) (abstract)

Effective temperatures of a heated Brownian particle, Joly, L. and Merabia, S. and Barrat, J-L., EPL, 94, (2011). (DOI: 10.1209/0295-5075/94/50007) (abstract)

Fast computation of scattering maps of nanostructures using graphical processing units, Favre-Nicolin, Vincent and Coraux, Johann and Richard, Marie-Ingrid and Renevier, Hubert, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 44, 635-640 (2011). (DOI: 10.1107/S0021889811009009) (abstract)

Nanoconfinement induced anomalous water diffusion inside carbon nanotubes, Ye, Hongfei and Zhang, Hongwu and Zheng, Yonggang and Zhang, Zhongqiang, MICROFLUIDICS AND NANOFLUIDICS, 10, 1359-1364 (2011). (DOI: 10.1007/s10404-011-0772-y) (abstract)

Probing and characterizing the early stages of cavitation in glassy polymers in molecular dynamics simulations, Estevez, R. and Long, D., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/4/045004) (abstract)

Modeling the Self-Assembly of Lipids and Nanotubes in Solution: Forming Vesicles and Bicelles with Transmembrane Nanotube Channels, Dutt, Meenakshi and Kuksenok, Olga and Nayhouse, Michael J. and Little, Steven R. and Balazs, Anna C., ACS NANO, 5, 4769-4782 (2011). (DOI: 10.1021/nn201260r) (abstract)

Structural and thermal properties of calcium using an MEAM potential, Moitra, Amitava and Kim, Seong-Gon and Horstemeyer, M. F., CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 35, 262-268 (2011). (DOI: 10.1016/j.calphad.2011.01.002) (abstract)

Anomalous deformation twinning in fcc metals at high temperatures, Sinha, Tanushree and Kulkarni, Yashashree, JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3596517) (abstract)

Computational study on the structure II clathrate hydrate of methane and large guest molecules, Erfan-Niya, Hamid and Modarress, Hamid and Zaminpayma, Esmaeil, JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, 70, 227-239 (2011). (DOI: 10.1007/s10847-010-9899-9) (abstract)

Molecular dynamics study of void effect on nanoimprint of single crystal aluminum, Yuan, Ying and Sun, Tao and Zhang, Junjie and Yan, Yongda, APPLIED SURFACE SCIENCE, 257, 7140-7144 (2011). (DOI: 10.1016/j.apsusc.2011.03.073) (abstract)

Structure, energy, and structural transformations of graphene grain boundaries from atomistic simulations, Liu, Te-Huan and Gajewski, Grzegorz and Pao, Chun-Wei and Chang, Chien-Cheng, CARBON, 49, 2306-2317 (2011). (DOI: 10.1016/j.carbon.2011.01.063) (abstract)

Functional Group Dependence of Solute Partitioning to Various Locations within a DOPC Bilayer: A Comparison of Molecular Dynamics Simulations with Experiment, Tejwani, Ravindra W. and Davis, Malcolm E. and Anderson, Bradley D. and Stouch, Terry R., JOURNAL OF PHARMACEUTICAL SCIENCES, 100, 2136-2146 (2011). (DOI: 10.1002/jps.22441) (abstract)

Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures, Han, Peng and Bester, Gabriel, PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.174304) (abstract)

An electroactuation system based on nanofluids, Xu, Baoxing and Qiao, Yu and Li, Yibing and Zhou, Qulan and Chen, Xi, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3597367) (abstract)

Many-body dissipative particle dynamics simulation of liquid/vapor and liquid/solid interactions, Arienti, Marco and Pan, Wenxiao and Li, Xiaoyi and Karniadakis, George, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3590376) (abstract)

Very-high-strength (60-GPa) carbon nanotube fiber design based on molecular dynamics simulations, Cornwell, Charles F. and Welch, Charles R., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3594197) (abstract)

Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics, Halverson, Jonathan D. and Lee, Won Bo and Grest, Gary S. and Grosberg, Alexander Y. and Kremer, Kurt, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3587137) (abstract)

Study of effect of indenter shape in nanometric scratching process using molecular dynamics, Zhu, Peng-zhe and Hu, Yuan-zhong and Wang, Hui and Ma, Tian-bao, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 528, 4522-4527 (2011). (DOI: 10.1016/j.msea.2011.02.035) (abstract)

Interfacial mixing during annealing of zinc oxide nanoparticle junctions, Hu, Ming and Giapis, Konstantinos P. and Poulikakos, Dimos, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3593487) (abstract)

The role of activation energy and reduced viscosity on the enhancement of water flow through carbon nanotubes, Babu, Jeetu S. and Sathian, Sarith P., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3592532) (abstract)

The potential energy landscape contribution to the dynamic heat capacity, Brown, Jonathan R. and McCoy, John D., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3590107) (abstract)

Stiffness of Contacts between Rough Surfaces, Akarapu, Sreekanth and Sharp, Tristan and Robbins, Mark O., PHYSICAL REVIEW LETTERS, 106, (2011). (DOI: 10.1103/PhysRevLett.106.204301) (abstract)

The switching of rotaxane-based motors, Lee, Seungjun and Lu, Wei, NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/20/205501) (abstract)

Tribological Durability of Silane Monolayers on Silicon, Booth, Brandon D. and Vilt, Steven G. and Ben Lewis, J. and Rivera, Jose L. and Buehler, Edward A. and McCabe, Clare and Jennings, G. Kane, LANGMUIR, 27, 5909-5917 (2011). (DOI: 10.1021/la104778q) (abstract)

Microsecond Molecular Dynamics Simulations of the Kinetic Pathways of Gas Hydrate Formation from Solid Surfaces, Bai, Dongsheng and Chen, Guangjin and Zhang, Xianren and Wang, Wenchuan, LANGMUIR, 27, 5961-5967 (2011). (DOI: 10.1021/la105088b) (abstract)

Effect of Electric Field on Liquid Infiltration into Hydrophobic Nanopores, Xu, Baoxing and Qiao, Yu and Zhou, Qulan and Chen, Xi, LANGMUIR, 27, 6349-6357 (2011). (DOI: 10.1021/la200477y) (abstract)

A simple molecular mechanics potential for mu m scale graphene simulations from the adaptive force matching method, Wei, Dongshan and Song, Yang and Wang, Feng, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3589163) (abstract)

Molecular modeling of crosslinked epoxy polymers: The effect of crosslink density on thermomechanical properties, Bandyopadhyay, Ananyo and Valavala, Pavan K. and Clancy, Thomas C. and Wise, Kristopher E. and Odegard, Gregory M., POLYMER, 52, 2445-2452 (2011). (DOI: 10.1016/j.polymer.2011.03.052) (abstract)

Theory and simulations of water flow through carbon nanotubes: prospects and pitfalls, Bonthuis, Douwe Jan and Rinne, Klaus F. and Falk, Kerstin and Kaplan, C. Nadir and Horinek, Dominik and Berker, A. Nihat and Bocquet, Lyderic and Netz, Roland R., JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/18/184110) (abstract)

Molecular transport and flow past hard and soft surfaces: computer simulation of model systems, Leonforte, F. and Servantie, J. and Pastorino, C. and Mueller, M., JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/18/184105) (abstract)

Thermal transport in nanoclusters, Desai, Tapan G., APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3590265) (abstract)

Compressive dynamic scission of carbon nanotubes under sonication: fracture by atomic ejection, Chew, H. B. and Moon, M. -W. and Lee, K. -R. and Kim, K. -S., PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 467, 1270-1289 (2011). (DOI: 10.1098/rspa.2010.0495) (abstract)

Two- and three-body interactions among nanoparticles in a polymer melt, Frischknecht, Amalie L. and Yethiraj, Arun, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3585979) (abstract)

Effect of nano inclusions on the structural and physical properties of polyethylene polymer matrix, Li, Ying, POLYMER, 52, 2310-2318 (2011). (DOI: 10.1016/j.polymer.2011.03.025) (abstract)

Molecular dynamics simulations of mixed lubrication with smooth particle post-processing, Eder, S. and Vernes, A. and Vorlaufer, G. and Betz, G., JOURNAL OF PHYSICS-CONDENSED MATTER, 23, (2011). (DOI: 10.1088/0953-8984/23/17/175004) (abstract)

Molecular dynamics simulation of uniaxial deformation of thin Cu film and Al-Cu heterostructure, Bolesta, A. V. and Fomin, V. M., PHYSICAL MESOMECHANICS, 14, 107-111 (2011). (DOI: 10.1016/j.physme.2011.08.002) (abstract)

Molecular dynamics simulation of deformation and fracture of a ``copper-molybdenum'' nanocomposite plate under uniaxial tension, Belay, O. V. and Kiselev, S. P., PHYSICAL MESOMECHANICS, 14, 145-153 (2011). (DOI: 10.1016/j.physme.2011.08.005) (abstract)

A new method to generate dust with astrophysical properties, Hansen, J. F. and van Breugel, W. and Bringa, E. M. and Eberly, B. and Graham, G. A. and Remington, B. A. and Taylor, E. A. and Tielens, A. G. G. M., JOURNAL OF INSTRUMENTATION, 6, (2011). (DOI: 10.1088/1748-0221/6/05/P05010) (abstract)

Size-dependent strength in nanolaminate metallic systems, Mastorakos, Ioannis N. and Bellou, Aikaterini and Bahr, David F. and Zbib, Hussein M., JOURNAL OF MATERIALS RESEARCH, 26, 1179-1187 (2011). (DOI: 10.1557/jmr.2011.120) (abstract)

OVERCOMING COMMUNICATION LATENCY BARRIERS IN MASSIVELY PARALLEL SCIENTIFIC COMPUTATION, Dror, Ron O. and Grossman, J. P. and Mackenzie, Kenneth M. and Towles, Brian and Chow, Edmond and Salmon, John K. and Young, Cliff and Bank, Joseph A. and Batson, Brannon and Deneroff, Martin M. and Kuskin, Jeffrey S. and Larson, Richard H. and Moraes, Mark A. and Shaw, David E., IEEE MICRO, 31, 8-19 (2011). (DOI: ) (abstract)

Computational ligand-based rational design: role of conformational sampling and force fields in model development, Shim, Jihyun and MacKerell, Jr., Alexander D., MEDCHEMCOMM, 2, 356-370 (2011). (DOI: 10.1039/c1md00044f) (abstract)

Atomistic processes controlling flow stress scaling during compression of nanoscale face-centered-cubic crystals, Sansoz, Frederic, ACTA MATERIALIA, 59, 3364-3372 (2011). (DOI: 10.1016/j.actamat.2011.02.011) (abstract)

Plastic deformation of nanocrystalline Pd-Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size, Schaefer, Jonathan and Stukowski, Alexander and Albe, Karsten, ACTA MATERIALIA, 59, 2957-2968 (2011). (DOI: 10.1016/j.actamat.2011.01.036) (abstract)

Atomistic characterization of the Cu-Pb solid-liquid interface, Palafox-Hernandez, J. Pablo and Laird, Brian B. and Asta, Mark, ACTA MATERIALIA, 59, 3137-3144 (2011). (DOI: 10.1016/j.actamat.2011.01.053) (abstract)

Molecular Dynamics Study of the Structural and Mechanical Properties of Skutterudite CoSb3: Surface Effect, Yang, Xuqiu and Liu, Lisheng and Zhang, Qingjie and Zhai, Pengcheng, JOURNAL OF ELECTRONIC MATERIALS, 40, 489-492 (2011). (DOI: 10.1007/s11664-010-1393-z) (abstract)

Molecular Dynamics Study of the Mechanical Behavior of Zn4Sb3 Nanofilms, Li, Guodong and Li, Yao and Yang, Xuqiu and Tong, Yu and Zhou, An and Liu, Lisheng and Zhai, Pengcheng, JOURNAL OF ELECTRONIC MATERIALS, 40, 1158-1164 (2011). (DOI: 10.1007/s11664-011-1560-x) (abstract)

Line stress of step edges at crystal surfaces, Li, W. N. and Duan, H. L. and Albe, K. and Weissmueller, J., SURFACE SCIENCE, 605, 947-957 (2011). (DOI: 10.1016/j.susc.2011.02.013) (abstract)

Efficient parallel implementation of Ewald summation in molecular dynamics simulations on multi-core platforms, Liu, Yali and Hu, Changjun and Zhao, Chongchong, COMPUTER PHYSICS COMMUNICATIONS, 182, 1111-1119 (2011). (DOI: 10.1016/j.cpc.2011.01.007) (abstract)

Highly accelerated simulations of glassy dynamics using GPUs: Caveats on limited floating-point precision, Colberg, Peter H. and Hoefling, Felix, COMPUTER PHYSICS COMMUNICATIONS, 182, 1120-1129 (2011). (DOI: 10.1016/j.cpc.2011.01.009) (abstract)

Consideration of Data Load Time on Modern Processors for the Verlet Table and Linked-Cell Algorithms, Fomin, Eduard S., JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1386-1399 (2011). (DOI: 10.1002/jcc.21722) (abstract)

Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies, Tschopp, M. A. and Horstemeyer, M. F. and Gao, F. and Sun, X. and Khaleel, M., SCRIPTA MATERIALIA, 64, 908-911 (2011). (DOI: 10.1016/j.scriptamat.2011.01.031) (abstract)

A comparison of implicit- and explicit-solvent simulations of self-assembly in block copolymer and solute systems, Spaeth, Justin R. and Kevrekidis, Ioannis G. and Panagiotopoulos, Athanassios Z., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3580293) (abstract)

Morphologies of Charged Diblock Copolymers Simulated with a Neutral Coarse-Grained Model, Pantano, Diego A. and Klein, Michael L. and Discher, Dennis E. and Moore, Preston B., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 4689-4695 (2011). (DOI: 10.1021/jp201085c) (abstract)

Enhancing the Control of a Magnetically Capped Molecular Nanocontainer: Monte Carlo Studies, Panczyk, Tomasz and Warzocha, Tomasz P. and Camp, Philip J., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 7928-7938 (2011). (DOI: 10.1021/jp200102u) (abstract)

Can Amorphous Nuclei Grow Crystalline Clathrates? The Size and Crystallinity of Critical Clathrate Nuclei, Jacobson, Liam C. and Molinero, Valeria, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 6458-6463 (2011). (DOI: 10.1021/ja201403q) (abstract)

Polyelectrolyte Brushes: Debye Approximation and Mean-Field Theory, Chen, Long and Merlitz, Holger and He, Su-zhen and Wu, Chen-Xu and Sommer, Jens-Uwe, MACROMOLECULES, 44, 3109-3116 (2011). (DOI: 10.1021/ma1024413) (abstract)

Amorphous silicon under mechanical shear deformations: Shear velocity and temperature effects, Kerrache, Ali and Mousseau, Normand and Lewis, Laurent J., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.134122) (abstract)

Structural and thermodynamic properties of compressed palladium: Ab initio and molecular dynamics study, Liu, Zhong-Li and Yang, Jie-Hui and Cai, Ling-Cang and Jing, Fu-Qian and Alfe, Dario, PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.144113) (abstract)

Relationship between localized strain and irradiation assisted stress corrosion cracking in an austenitic alloy, McMurtrey, M. D. and Was, G. S. and Patrick, L. and Farkas, D., MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 528, 3730-3740 (2011). (DOI: 10.1016/j.msea.2011.01.073) (abstract)

Highly optimized embedded-atom-method potentials for fourteen fcc metals, Sheng, H. W. and Kramer, M. J. and Cadien, A. and Fujita, T. and Chen, M. W., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.134118) (abstract)

Surface electrophoresis of ds-DNA across orthogonal pair of surfaces, Ghosh, Arnab and Patra, Tarak K. and Kant, Rishi and Singh, Rajeev Kr. and Singh, Jayant K. and Bhattacharya, Shantanu, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3565238) (abstract)

A molecular dynamics and ab initio analysis of the electronic structure of single-walled carbon nanotubes adhered to a substrate, Van der Geest, A. G. and Lu, Z. and Lusk, M. T. and Dunn, M. L., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3569861) (abstract)

Modeling of interface thermal conductance in longitudinally connected carbon nanotube junctions, Varshney, Vikas and Lee, Jonghoon and Roy, Ajit K. and Farmer, Barry L., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3560914) (abstract)

Thermal conductivity of Si-Ge quantum dot superlattices, Haskins, J. B. and Kinaci, A. and Cagin, T., NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/15/155701) (abstract)

Effective potentials between nanoparticles in suspension, Grest, Gary S. and Wang, Qifei and in't Veld, Pieter and Keffer, David J., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3578181) (abstract)

Charge-transfer model for carbonaceous electrodes in polar environments, Pastewka, Lars and Jaervi, Tommi T. and Mayrhofer, Leonhard and Moseler, Michael, PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.165418) (abstract)

Orbital-Free DFT Simulations of Elastic Response and Tensile Yielding of Ultrathin 111 Al Nanowires, Hung, Linda and Carter, Emily A., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 6269-6276 (2011). (DOI: 10.1021/jp112196t) (abstract)

Chain Dynamics of Ring and Linear Polyethylene Melts from Molecular Dynamics Simulations, Hur, Kahyun and Jeong, Cheol and Winkler, Roland G. and Lacevic, Naida and Gee, Richard H. and Yoon, Do Y., MACROMOLECULES, 44, 2311-2315 (2011). (DOI: 10.1021/ma102659x) (abstract)

Real-Time Imaging of K Atoms on Graphite: Interactions and Diffusion, Renard, J. and Lundeberg, M. B. and Folk, J. A. and Pennec, Y., PHYSICAL REVIEW LETTERS, 106, (2011). (DOI: 10.1103/PhysRevLett.106.156101) (abstract)

Filtering carbon dioxide through carbon nanotubes, Mantzalis, Dimitrios and Asproulis, Nikolaos and Drikakis, Dimitris, CHEMICAL PHYSICS LETTERS, 506, 81-85 (2011). (DOI: 10.1016/j.cplett.2011.02.054) (abstract)

Flow-induced translocation of polymers through a fluidic channel: A dissipative particle dynamics simulation study, Guo, Jiayi and Li, Xuejin and Liu, Yuan and Liang, Haojun, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3578180) (abstract)

Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations, Wang, Dong and Tang, Ling and Long, Mengqiu and Shuai, Zhigang, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 5940-5946 (2011). (DOI: 10.1021/jp108739c) (abstract)

Molecular dynamics study of the dewetting of copper on graphite and graphene: Implications for nanoscale self-assembly, Fuentes-Cabrera, Miguel and Rhodes, Bradley H. and Fowlkes, Jason D. and Lopez-Benzanilla, Alejandro and Terrones, Humberto and Simpson, Michael L. and Rack, Philip D., PHYSICAL REVIEW E, 83, (2011). (DOI: 10.1103/PhysRevE.83.041603) (abstract)

Role of microstructure in initiation of Ni-Al reactive multilayers, Crone, Joshua C. and Knap, Jaroslaw and Chung, Peter W. and Rice, Betsy M., APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3575576) (abstract)

Dynamics of the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface: Molecular dynamics simulations, de Oliveira, Alan Barros and Fortini, Andrea and Buldyrev, Sergey V. and Srolovitz, David, PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.134101) (abstract)

Advanced Numerical Characterization of Mono-Crystalline Copper with Defects, Zhan, H. F. and Gu, Y. T. and Yarlagadda, P. K. D. V., ADVANCED SCIENCE LETTERS, 4, 1293-1301 (2011). (DOI: 10.1166/asl.2011.1496) (abstract)

THE UNIQUE PROPERTIES OF THE SOLID-LIKE CONFINED LIQUID FILMS: A LARGE SCALE MOLECULAR DYNAMICS SIMULATION APPROACH, Wang, Fengchao and Zhao, Yapu, ACTA MECHANICA SOLIDA SINICA, 24, 101-116 (2011). (DOI: ) (abstract)

Calculated electronic and magnetic structure of screw dislocations in alpha iron, Odbadrakh, K. and Rusanu, A. and Stocks, G. M. and Samolyuk, G. D. and Eisenbach, M. and Wang, Yang and Nicholson, D. M., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3562217) (abstract)

Molecular dynamics simulation of thermal energy transport in polydimethylsiloxane (PDMS), Luo, Tengfei and Esfarjani, Keivan and Shiomi, Junichiro and Henry, Asegun and Chen, Gang, JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3569862) (abstract)

Calculation of single chain cellulose elasticity using fully atomistic modeling, Wu, Xiawa and Moon, Robert J. and Martini, Ashlie, TAPPI JOURNAL, 10, 37-42 (2011). (DOI: ) (abstract)

Layer-by-Layer Assembly of Charged Nanoparticles on Porous Substrates: Molecular Dynamics Simulations, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., ACS NANO, 5, 3010-3019 (2011). (DOI: 10.1021/nn200065q) (abstract)

Viscosity of NaCl Aqueous Solution under Supercritical Conditions: A Molecular Dynamics Simulation, Ge, Song and Zhang, Xiang-Xiong and Chen, Min, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 56, 1299-1304 (2011). (DOI: 10.1021/je101138g) (abstract)

Molecular dynamics simulations of Nafion and sulfonated polyether sulfone membranes. I. Effect of hydration on aqueous phase structure, Ohkubo, Takahiro and Kidena, Koh and Takimoto, Naohiko and Ohira, Akihiro, JOURNAL OF MOLECULAR MODELING, 17, 739-755 (2011). (DOI: 10.1007/s00894-010-0767-8) (abstract)

Surfactant-Induced Postsynthetic Modulation of Pd Nanoparticle Crystallinity, Liu, Yi and Wang, Chao and Wei, Yujie and Zhu, Leyi and Li, Dongguo and Jiang, J. Samuel and Markovic, Nenad M. and Stamenkovic, Vojislav R. and Sun, Shouheng, NANO LETTERS, 11, 1614-1617 (2011). (DOI: 10.1021/nl104548g) (abstract)

Cross-plane thermal conductivity of superlattices with rough interfaces using equilibrium and non-equilibrium molecular dynamics, Termentzidis, Konstantinos and Merabia, Samy and Chantrenne, Patrice and Keblinski, Pawel, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 54, 2014-2020 (2011). (DOI: 10.1016/j.ijheatmasstransfer.2011.01.001) (abstract)

A hierarchical dislocation-grain boundary interaction model based on 3D discrete dislocation dynamics and molecular dynamics, Gao Yuan and Zhuang Zhuo and You XiaoChuan, SCIENCE CHINA-PHYSICS MECHANICS \& ASTRONOMY, 54, 625-632 (2011). (DOI: 10.1007/s11433-011-4298-9) (abstract)

Nanoindentation size effect in single-crystal nanoparticles and thin films: A comparative experimental and simulation study, Mordehai, Dan and Kazakevich, Michael and Srolovitz, David J. and Rabkin, Eugen, ACTA MATERIALIA, 59, 2309-2321 (2011). (DOI: 10.1016/j.actamat.2010.12.027) (abstract)

Repulsive force vs. source number: Competing mechanisms in the yield of twinned gold nanowires of finite length, Guo, Xu and Xia, Yuzhi, ACTA MATERIALIA, 59, 2350-2357 (2011). (DOI: 10.1016/j.actamat.2010.12.031) (abstract)

Implementing molecular dynamics on hybrid high performance computers - short range forces, Brown, W. Michael and Wang, Peng and Plimpton, Steven J. and Tharrington, Arnold N., COMPUTER PHYSICS COMMUNICATIONS, 182, 898-911 (2011). (DOI: 10.1016/j.cpc.2010.12.021) (abstract)

Molecular dynamics based cohesive zone law for describing Al-SiC interface mechanics, Dandekar, Chinmaya R. and Shin, Yung C., COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 42, 355-363 (2011). (DOI: 10.1016/j.compositesa.2010.12.005) (abstract)

Friction of water slipping in carbon nanotubes, Ma, Ming D. and Shen, Luming and Sheridan, John and Liu, Jefferson Zhe and Chen, Chao and Zheng, Quanshui, PHYSICAL REVIEW E, 83, (2011). (DOI: 10.1103/PhysRevE.83.036316) (abstract)

Molecular Motion of Amorphous Silicone Polymers, Shemella, Philip T. and Laino, Teodoro and Fritz, Oliver and Curioni, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 2831-2835 (2011). (DOI: 10.1021/jp111318d) (abstract)

Molecular dynamics simulations of shock waves in oriented nitromethane single crystals, He, Lan and Sewell, Thomas D. and Thompson, Donald L., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3561397) (abstract)

Theoretical investigations of candidate crystal structures for beta-carbonic acid, Reddy, Sandeep Kumar and Kulkarni, Chidambar H. and Balasubramanian, Sundaram, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3567307) (abstract)

Molecular dynamics study of the adhesion of Cu/SiO2 interfaces using a variable-charge interatomic potential, Shan, Tzu-Ray and Devine, Bryce D. and Phillpot, Simon R. and Sinnott, Susan B., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.115327) (abstract)

Electrolyte Effects in a Model System for Mesoporous Carbon Electrodes, Wander, Matthew C. F. and Shuford, Kevin L., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 4904-4908 (2011). (DOI: 10.1021/jp1089068) (abstract)

Effect of Polymer Architecture and Ionic Aggregation on the Scattering Peak in Model Ionomers, Hall, Lisa M. and Stevens, Mark J. and Frischknecht, Amalie L., PHYSICAL REVIEW LETTERS, 106, (2011). (DOI: 10.1103/PhysRevLett.106.127801) (abstract)

Deformation behavior of bulk and nanostructured metallic glasses studied via molecular dynamics simulations, Sopu, D. and Ritter, Y. and Gleiter, H. and Albe, K., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.100202) (abstract)

Growth Pathway and Precursor States in Single Lamellar Crystallization: MD Simulations, Luo, Chuanfu and Sommer, Jens-Uwe, MACROMOLECULES, 44, 1523-1529 (2011). (DOI: 10.1021/ma102380m) (abstract)

Characterization of polymer-fullerene mixtures for organic photovoltaics by systematically coarse-grained molecular simulations, Huang, David M. and Moule, Adam J. and Faller, Roland, FLUID PHASE EQUILIBRIA, 302, 21-25 (2011). (DOI: 10.1016/j.fluid.2010.07.025) (abstract)

Simulations of copper single crystals subjected to rapid shear, Higginbotham, Andrew and Bringa, Eduardo M. and Marian, Jaime and Park, Nigel and Suggit, Matthew and Wark, Justin S., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3560912) (abstract)

Deformation mechanisms in silicon nanoparticles, Zhang, Ning and Deng, Qian and Hong, Yu and Xiong, Liming and Li, Shi and Strasberg, Matthew and Yin, Weiqi and Zou, Yongjie and Taylor, Curtis R. and Sawyer, Gregory and Chen, Youping, JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3552985) (abstract)

Effects of vacancy defects on thermal conductivity in crystalline silicon: A nonequilibrium molecular dynamics study, Lee, Yongjin and Lee, Sangheon and Hwang, Gyeong S., PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.125202) (abstract)

Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility, Wei, Ning and Xu, Lanqing and Wang, Hui-Qiong and Zheng, Jin-Cheng, NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/10/105705) (abstract)

Overlapping fragments method for electronic structure calculation of large systems, Vukmirovic, Nenad and Wang, Lin-Wang, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3560956) (abstract)

Low Frequency Vibrational Modes of Room Temperature Ionic Liquids, Sarangi, S. S. and Reddy, S. K. and Balasubramanian, S., JOURNAL OF PHYSICAL CHEMISTRY B, 115, 1874-1880 (2011). (DOI: 10.1021/jp111420q) (abstract)

DNA-CNT Interactions and Gating Mechanism Using MD and DFT, Bobadilla, Alfredo D. and Seminario, Jorge M., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 3466-3474 (2011). (DOI: 10.1021/jp110155z) (abstract)

A Single-Component Silicon Quasicrystal, Johnston, Jessica C. and Phippen, Spencer and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 384-388 (2011). (DOI: 10.1021/jz101706k) (abstract)

Composition and strain of Ge domes on Si(001) close to the dome/susbtrate interface, Katcho, N. A. and Richard, M. -I. and Proietti, M. G. and Renevier, H. and Leclere, C. and Favre-Nicolin, V. and Zhang, J. J. and Bauer, G., EPL, 93, (2011). (DOI: 10.1209/0295-5075/93/66004) (abstract)

Atomistic Structure of Monomolecular Surface Layer Self-Assemblies: Toward Functionalized Nanostructures, Horejs, Christine and Gollner, Harald and Pum, Dietmar and Sleytr, Uwe B. and Peterlik, Herwig and Jungbauer, Alois and Tscheliessnig, Rupert, ACS NANO, 5, 2288-2297 (2011). (DOI: 10.1021/nn1035729) (abstract)

Interfacial properties and morphologies of graphene-graphane composite sheets, Reddy, C. D. and Cheng, Q. H. and Shenoy, V. B. and Zhang, Y. W., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3555612) (abstract)

Wetting of Liquid Iron in Carbon Nanotubes and on Graphene Sheets: A Molecular Dynamics Study, Gao Yu-Feng and Yang Yang and Sun De-Yan, CHINESE PHYSICS LETTERS, 28, (2011). (DOI: 10.1088/0256-307X/28/3/036102) (abstract)

Quantitative results for square gradient models of fluids, Kong, Ling-Ti and Vriesinga, Dan and Denniston, Colin, EPL, 93, (2011). (DOI: 10.1209/0295-5075/93/50004) (abstract)

Molecular Dynamics Simulation of Structure II Clathrate Hydrates of Xenon and Large Hydrocarbon Guest Molecules, Niya, H. Erfan and Modarress, H. and Zaminpayma, E., JOURNAL OF CLUSTER SCIENCE, 22, 11-30 (2011). (DOI: 10.1007/s10876-011-0358-6) (abstract)

Parallel-vector algorithms for particle simulations on shared-memory multiprocessors, Nishiura, Daisuke and Sakaguchi, Hide, JOURNAL OF COMPUTATIONAL PHYSICS, 230, 1923-1938 (2011). (DOI: 10.1016/j.jcp.2010.11.040) (abstract)

Direct and quantitative comparison of pixelated density profiles with high-resolution X-ray reflectivity data, Fenter, P. and Lee, S. S. and Skelton, A. A. and Cummings, P. T., JOURNAL OF SYNCHROTRON RADIATION, 18, 257-265 (2011). (DOI: 10.1107/S0909049510040422) (abstract)

Temperature sensitivity of void nucleation and growth parameters for single crystal copper: a molecular dynamics study, Rawat, S. and Warrier, M. and Chaturvedi, S. and Chavan, V. M., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 19, (2011). (DOI: 10.1088/0965-0393/19/2/025007) (abstract)

Efficiency of linked cell algorithms, Welling, Ulrich and Germano, Guido, COMPUTER PHYSICS COMMUNICATIONS, 182, 611-615 (2011). (DOI: 10.1016/j.cpc.2010.11.002) (abstract)

Performance of inverse atomistic scale fracture modeling on GPGPU architectures, Iliopoulos, A. P. and Michopoulos, J. G. and Lambrakos, S. G. and Bernstein, N., JOURNAL OF COMPUTATIONAL SCIENCE, 2, 39-46 (2011). (DOI: 10.1016/j.jocs.2010.12.005) (abstract)

Silica molecular dynamic force fields-A practical assessment, Soules, Thomas F. and Gilmer, George H. and Matthews, Manyalibo J. and Stolken, James S. and Feit, Michael D., JOURNAL OF NON-CRYSTALLINE SOLIDS, 357, 1564-1573 (2011). (DOI: 10.1016/j.jnoncrysol.2011.01.009) (abstract)

Atomistic simulations of dislocation-precipitate interactions emphasize importance of cross-slip, Singh, C. V. and Mateos, A. J. and Warner, D. H., SCRIPTA MATERIALIA, 64, 398-401 (2011). (DOI: 10.1016/j.scriptamat.2010.10.041) (abstract)

Molecular dynamics simulation study of the effect of grain size on the deformation behavior of nanocrystalline body-centered cubic iron, Jeon, Jong Bae and Lee, Byeong-Joo and Chang, Young Won, SCRIPTA MATERIALIA, 64, 494-497 (2011). (DOI: 10.1016/j.scriptamat.2010.11.019) (abstract)

Influence of Nanorod Inclusions on Structure and Primitive Path Network of Polymer Nanocomposites at Equilibrium and Under Deformation, Toepperwein, Gregory N. and Karayiannis, Nikos Ch. and Riggleman, Robert A. and Kroeger, Martin and de Pablo, Juan J., MACROMOLECULES, 44, 1034-1045 (2011). (DOI: 10.1021/ma102741r) (abstract)

An improved coarse-grained model of solvation and the hydrophobic effect, Varilly, Patrick and Patel, Amish J. and Chandler, David, JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3532939) (abstract)

Nanoscale Self-Organization Using Standing Surface Acoustic Waves, Taillan, Christophe and Combe, Nicolas and Morillo, Joseph, PHYSICAL REVIEW LETTERS, 106, (2011). (DOI: 10.1103/PhysRevLett.106.076102) (abstract)

Spherical shock-wave propagation in three-dimensional granular packings, Xue, Kun and Bai, Chun-Hua, PHYSICAL REVIEW E, 83, (2011). (DOI: 10.1103/PhysRevE.83.021305) (abstract)

Surface structure and properties of functionalized nanodiamonds: a first-principles study, Datta, Aditi and Kirca, Mesut and Fu, Yao and To, Albert C., NANOTECHNOLOGY, 22, (2011). (DOI: 10.1088/0957-4484/22/6/065706) (abstract)

Simulations of the Quartz(10(1)over-bar1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments, Skelton, A. A. and Fenter, P. and Kubicki, J. D. and Wesolowski, D. J. and Cummings, P. T., JOURNAL OF PHYSICAL CHEMISTRY C, 115, 2076-2088 (2011). (DOI: 10.1021/jp109446d) (abstract)

Reorientation mechanisms and pseudoelasticity in iron nanowires, Zhu, Jianwei and Shi, Daning, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 44, (2011). (DOI: 10.1088/0022-3727/44/5/055404) (abstract)

Effect of porosity on the interface behavior of an Al2O3-aluminum composite: A molecular dynamics study, Dandekar, Chinmaya R. and Shin, Yung C., COMPOSITES SCIENCE AND TECHNOLOGY, 71, 350-356 (2011). (DOI: 10.1016/j.compscitech.2010.11.029) (abstract)

Local and Bulk Hydration of Zwitterionic Glycine and its Analogues through Molecular Simulations, White, Andrew and Jiang, Shaoyi, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 660-667 (2011). (DOI: 10.1021/jp1067654) (abstract)

Structural Stability and Transformation of Pt-Ru Bimetallic Nano Clusters: A Study of Modified Embedded Atom Method, Liu, H. B. and Sosa, E. and Carbajal-De la Torre, G. and Espinosa-Medina, M. A., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 201-206 (2011). (DOI: 10.1166/jctn.2011.1677) (abstract)

Multiscale computer modeling of gas-phase synthesis of metal nanoparticles, Gel'chinskii, B. R. and Vorontsov, A. S. and Korenchenko, A. E. and Leont'ev, L. I., DOKLADY PHYSICAL CHEMISTRY, 436, 15-18 (2011). (DOI: 10.1134/S0012501611020011) (abstract)

Structure of Si/Ge nanoclusters: Kinetics and thermodynamics, Harjunmaa, Ari and Nordlund, Kai and Stukowski, Alexander, COMPUTATIONAL MATERIALS SCIENCE, 50, 1504-1508 (2011). (DOI: 10.1016/j.commatsci.2010.12.007) (abstract)

A Nanoscale Study of Dislocation Nucleation at the Crack Tip in the Nickel-Hydrogen System, Solanki, K. N. and Ward, D. K. and Bammann, D. J., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 42A, 340-347 (2011). (DOI: 10.1007/s11661-010-0451-8) (abstract)

Growth and collapse of nanovoids in tantalum monocrystals, Tang, Yizhe and Bringa, Eduardo M. and Remington, Bruce A. and Meyers, Marc A., ACTA MATERIALIA, 59, 1354-1372 (2011). (DOI: 10.1016/j.actamat.2010.11.001) (abstract)

Methane adsorption in PIM-1, Larsen, Gregory S. and Lin, Ping and Siperstein, Flor R. and Colina, Coray M., ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17, 21-26 (2011). (DOI: 10.1007/s10450-010-9281-7) (abstract)

Suggestions to the cohesive traction-separation law from atomistic simulations, Krull, Heiko and Yuan, Huang, ENGINEERING FRACTURE MECHANICS, 78, 525-533 (2011). (DOI: 10.1016/j.engfracmech.2009.12.014) (abstract)

Molecular dynamics study of thermal transport in GaAs-self-assembly monolayer-GaAs junctions with ab initio characterization of thiol-GaAs bonds, Luo, Tengfei and Lloyd, John R., JOURNAL OF APPLIED PHYSICS, 109, (2011). (DOI: 10.1063/1.3530685) (abstract)

Nonreactive wetting kinetics of binary alloys: A molecular dynamics study, Benhassine, M. and Saiz, E. and Tomsia, A. P. and De Coninck, J., ACTA MATERIALIA, 59, 1087-1094 (2011). (DOI: 10.1016/j.actamat.2010.10.039) (abstract)

An improved version of the Green's function molecular dynamics method, Kong, Ling Ti and Denniston, Colin and Mueser, Martin H., COMPUTER PHYSICS COMMUNICATIONS, 182, 540-541 (2011). (DOI: 10.1016/j.cpc.2010.10.006) (abstract)

Intrinsic shear strength of metallic glass, Cheng, Y. Q. and Ma, E., ACTA MATERIALIA, 59, 1800-1807 (2011). (DOI: 10.1016/j.actamat.2010.11.046) (abstract)

Adsorption and diffusion of argon in disordered nanoporous carbons, Palmer, Jeremy C. and Moore, Joshua D. and Brennan, John K. and Gubbins, Keith E., ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17, 189-199 (2011). (DOI: 10.1007/s10450-010-9308-0) (abstract)

A molecular dynamics simulation of TiN film growth on TiN(001), Xu, Z. H. and Yuan, L. and Shan, D. B. and Guo, B., COMPUTATIONAL MATERIALS SCIENCE, 50, 1432-1436 (2011). (DOI: 10.1016/j.commatsci.2010.11.030) (abstract)

Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments, Jaramillo-Botero, Andres and Su, Julius and Qi, An and Goddard, III, William A., JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 497-512 (2011). (DOI: 10.1002/jcc.21637) (abstract)

A force field for dynamic Cu-BTC metal-organic framework, Zhao, Lei and Yang, Qingyuan and Ma, Qintian and Zhong, Chongli and Mi, Jianguo and Liu, Dahuan, JOURNAL OF MOLECULAR MODELING, 17, 227-234 (2011). (DOI: 10.1007/s00894-010-0720-x) (abstract)

Effect of Growth Orientation and Diameter on the Elasticity of GaN Nanowires. A Combined in Situ TEM and Atomistic Modeling Investigation, Bernal, Rodrigo A. and Agrawal, Ravi and Peng, Bei and Bertness, Kristine A. and Sanford, Norman A. and Davydov, Albert V. and Espinosa, Horacio D., NANO LETTERS, 11, 548-555 (2011). (DOI: 10.1021/nl103450e) (abstract)

Significant Reduction of Thermal Conductivity in Si/Ge Core-Shell Nanowires, Hu, Ming and Giapis, Konstantinos P. and Goicochea, Javier V. and Zhang, Xiaoliang and Poulikakos, Dimos, NANO LETTERS, 11, 618-623 (2011). (DOI: 10.1021/nl103718a) (abstract)

Ligament and joint sizes govern softening in nanoporous aluminum, To, A. C. and Tao, J. and Kirca, M. and Schalk, L., APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3549858) (abstract)

Molecular dynamics characterization of the contact between clean metallic surfaces with nanoscale asperities, Kim, Hojin and Strachan, Alejandro, PHYSICAL REVIEW B, 83, (2011). (DOI: 10.1103/PhysRevB.83.024108) (abstract)

Vibration promotes heat welding of single-walled carbon nanotubes, Piper, N. M. and Fu, Y. and Tao, J. and Yang, X. and To, A. C., CHEMICAL PHYSICS LETTERS, 502, 231-234 (2011). (DOI: 10.1016/j.cplett.2010.12.068) (abstract)

Binding of deposited gold clusters to thiol self-assembled monolayers on Au(111) surfaces, Costelle, Leila and Jaervi, Tommi T. and Raeisaenen, Minna T. and Tuboltsev, Vladimir and Raisanen, Jyrki, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3548862) (abstract)

Strain dependence of thermal conductivity of 0001-oriented GaN nanowires, Jung, Kwangsub and Cho, Maenghyo and Zhou, Min, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3549691) (abstract)

Modeling initial stage of phenolic pyrolysis: Graphitic precursor formation and interfacial effects, Desai, Tapan G. and Lawson, John W. and Keblinski, Pawel, POLYMER, 52, 577-585 (2011). (DOI: 10.1016/j.polymer.2010.11.018) (abstract)

An Iterative Method for Producing Equilibrated Symmetric Three-Arm Star Polymer Melts in Molecular Dynamics, Subramanian, Gopinath, MACROMOLECULAR THEORY AND SIMULATIONS, 20, 46-53 (2011). (DOI: 10.1002/mats.201000062) (abstract)

Molecular Dynamics Simulations of the Interfacial and Structural Properties of Dimethyldodecylamine-N-Oxide Micelles, Lorenz, Christian D. and Hsieh, Chien-Ming and Dreiss, Cecile A. and Lawrence, M. Jayne, LANGMUIR, 27, 546-553 (2011). (DOI: 10.1021/la1031416) (abstract)

Brownian Dynamics Simulations on the Self-Assembly Behavior of AB Hybrid Dendritic-Star Copolymers, Georgiadis, Costas and Moultos, Othonas and Gergidis, Leonidas N. and Vlahos, Costas, LANGMUIR, 27, 835-842 (2011). (DOI: 10.1021/la104188q) (abstract)

Influence of hydrogen functionalization on thermal conductivity of graphene: Nonequilibrium molecular dynamics simulations, Chien, Shih-Kai and Yang, Yue-Tzu and Chen, Cha'o-Kuang, APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3543622) (abstract)

A Coarse-Grained Model of DNA with Explicit Solvation by Water and Ions, DeMille, Robert C. and Cheatham, III, Thomas E. and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 115, 132-142 (2011). (DOI: 10.1021/jp107028n) (abstract)

Structural Characterization of a Polymer of Intrinsic Microporosity: X-ray Scattering with Interpretation Enhanced by Molecular Dynamics Simulations, McDermott, Amanda G. and Larsen, Gregory S. and Budd, Peter M. and Colina, Coray M. and Runt, James, MACROMOLECULES, 44, 14-16 (2011). (DOI: 10.1021/ma1024945) (abstract)

Universality in Nonlinear Elasticity of Biological and Polymeric Networks and Gels, Dobrynin, Andrey V. and Carrillo, Jan-Michael Y., MACROMOLECULES, 44, 140-146 (2011). (DOI: 10.1021/ma102154u) (abstract)

fTerahertz normal mode relaxation in pentaerythritol tetranitrate, Pereverzev, Andrey and Sewell, Thomas D., JOURNAL OF CHEMICAL PHYSICS, 134, (2011). (DOI: 10.1063/1.3518423) (abstract)

Coarse-Graining of Chain Models in Dissipative Particle Dynamics Simulations, Spaeth, Justin R. and Dale, Todd and Kevrekidis, Ioannis G. and Panagiotopoulos, Athanassios Z., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 50, 69-77 (2011). (DOI: 10.1021/ie100337r) (abstract)

Mechanical properties of graphene under shear deformation, Min, K. and Aluru, N. R., APPLIED PHYSICS LETTERS, 98, (2011). (DOI: 10.1063/1.3534787) (abstract)

Molecular Dynamics Simulation for the Bonding Energy of Metal-SWNT Interface, Zhang, Yahui and Hu, Zhili and Zhang, Yan and Ye, Lilei and Liu, Johan, 2011 12TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY AND HIGH DENSITY PACKAGING (ICEPT-HDP), , 506-509 (2011). (DOI: ) (abstract)

Multiscale Simulation of Hydroxide Solvation and Transport in Anion Exchange Membranes, Lindberg, Gerrick E. and Knight, Chris and Jorn, Ryan and Dama, James F. and Voth, Gregory A., POLYMER ELECTROLYTE FUEL CELLS 11, 41, 1785-1793 (2011). (DOI: 10.1149/1.3635710) (abstract)

Exploration of the Defect's Effect on the Mechanical Properties of Different Orientated Nanowires, Zhan, H. F. and Gu, Y. T., MECHATRONICS AND MATERIALS PROCESSING I, PTS 1-3, 328-330, 1239-1244 (2011). (DOI: 10.4028/www.scientific.net/AMR.328-330.1239) (abstract)

libhashckpt: Hash-Based Incremental Checkpointing Using GPU's, Ferreira, Kurt B. and Riesen, Rolf and Brighwelll, Ron and Bridges, Patrick and Arnold, Dorian, RECENT ADVANCES IN THE MESSAGE PASSING INTERFACE, 6960, 272-281 (2011). (DOI: ) (abstract)

An energetic study on the preference of the habit plane in fcc/bcc system, Gu, Xinfu and Zhang, Wenzheng, SOLID-SOLID PHASE TRANSFORMATIONS IN INORGANIC MATERIALS, PTS 1-2, 172-174, 260-266 (2011). (DOI: 10.4028/www.scientific.net/SSP.172-174.260) (abstract)

Effect of Temperature on the Void Nucleation and Growth Parameters for Single Crystal Copper, Rawat, S. and Warrier, Manoj and Chaturvedi, S. and Chavan, V. M., SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B, 1349, 87-88 (2011). (DOI: 10.1063/1.3605750) (abstract)

Molecular Dynamics Simulations of Crystal Copper: Bulk Modulus and Shocks, Warrier, M. and Rawat, S. and Chaturvedi, S., SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B, 1349, 95-96 (2011). (DOI: 10.1063/1.3605754) (abstract)

Simulation Of Ion Implantation Into Nuclear Materials And Comparison With Experiment, Insepov, Z. and Yun, D. and Ye, B. and Rest, J. and Starikov, S. and Yacout, A. M., APPLICATION OF ACCELERATORS IN RESEARCH AND INDUSTRY: TWENTY-FIRST INTERNATIONAL CONFERENCE, 1336, 672-676 (2011). (DOI: 10.1063/1.3586187) (abstract)

Electrochemical Double Layer Structure at the Graphene/BMIMPF6 Interface: A Molecular Dynamics Study, Paek, E. and Hwang, G. S., NANOSTRUCTURED MATERIALS FOR ENERGY STORAGE AND CONVERSION, 35, 217-226 (2011). (DOI: 10.1149/1.3654220) (abstract)

Mesoscopic study of dynamics and gelation ability of oligomeric electrolyte gelator with dissipative particle dynamics, Liu, X. and Lyubimova, O. and Kobryn, A. E. and Gusarov, S. and Kovalenko, A., PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS), 4, 1031-1038 (2011). (DOI: 10.1016/j.procs.2011.04.109) (abstract)

Investigation of anisotropic thermal conductivity of uniaxial and biaxial Gay-Berne particles with molecular dynamics simulation, Yildirim, Ahmet and Eroglu, Erol and Yilmaz, Suleyman, MOLECULAR SIMULATION, 37, 1179-1185 (2011). (DOI: 10.1080/08927022.2011.589051) (abstract)

Molecular Dynamics Modeling of Hypersonic Gas-Phase and Gas-Surface Reactions, Schwartzentruber, T. E. and Norman, P. and Valentini, P., 27TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS, 2010, PTS ONE AND TWO, 1333, 839-846 (2011). (DOI: 10.1063/1.3562750) (abstract)

Phase behaviour and dynamics in primitive models of molecular ionic liquids, Ganzenmueller, G. C. and Camp, P. J., CONDENSED MATTER PHYSICS, 14, (2011). (DOI: 10.5488/CMP.14.33602) (abstract)

Diffusion of small penetrant molecules in polybutadienes, Ismail, Ahmed E. and Pierce, Flint and Grest, Gary S., MOLECULAR PHYSICS, 109, 2025-2033 (2011). (DOI: 10.1080/00268976.2011.608085) (abstract)

Raft registration across bilayers in a molecularly detailed model, Pantano, Diego A. and Moore, Preston B. and Klein, Michael L. and Discher, Dennis E., SOFT MATTER, 7, 8182-8191 (2011). (DOI: 10.1039/c1sm05490b) (abstract)

Slip boundary conditions based on molecular kinetic theory: The critical shear stress and the energy dissipation at the liquid-solid interface, Wang, Feng-Chao and Zhao, Ya-Pu, SOFT MATTER, 7, 8628-8634 (2011). (DOI: 10.1039/c1sm05543g) (abstract)

MULTISCALE ANALYSIS OF STOCHASTIC FLUCTUATIONS OF DYNAMIC YIELD OF MAGNETORHEOLOGICAL FLUIDS, Peng, Yong-Bo and Li, Jie, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 9, 175-191 (2011). (DOI: ) (abstract)

Denoising methods for thermomechanical decomposition for quasi-equilibrium molecular dynamics simulations, To, Albert C. and Fu, Yao and Liu, Wing Kam, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 200, 1979-1992 (2011). (DOI: 10.1016/j.cma.2011.03.004) (abstract)

Modeling of (121) Twin Boundaries in 2H Martensite, Ostapovets, Andriy and Paidar, Vaclav, MATERIALS STRUCTURE \& MICROMECHANICS OF FRACTURE, 465, 65-68 (2011). (DOI: 10.4028/www.scientific.net/KEM.465.65) (abstract)

Atomistic mechanism of grain boundary sliding with the example of a large-angle boundary Sigma=5. Molecular dynamics calculation, Dmitriev, A. I. and Nikonov, A. Yu. and Psakhie, S. G., PHYSICAL MESOMECHANICS, 14, 24-31 (2011). (DOI: 10.1016/j.physme.2011.04.004) (abstract)

AFM-BASED NANOMACHINING FOR NANO-FABRICATION PRCESSES: MD SIMULATION AND AFM EXPERIMENTAL VERIFICATION, Promyoo, Rapeepan and El-Mounayri, Hazim and Martini, Ashlie, PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE 2010, VOL 2, , 405-414 (2011). (DOI: ) (abstract)

Permeation of nanocrystals across lipid membranes, Song, Bo and Yuan, Huajun and Jameson, Cynthia J. and Murad, Sohail, MOLECULAR PHYSICS, 109, 1511-1526 (2011). (DOI: 10.1080/00268976.2011.569511) (abstract)

NANOMECHANICAL AND FRICTION PROPERTIES OF ULTRATHIN AMORPHOUS CARBON FILMS STUDIED BY MOLECULAR DYNAMICS ANALYSIS, Wang, N. and Komvopoulos, K., PROCEEDINGS OF THE STLE/ASME INTERNATIONAL JOINT TRIBOLOGY CONFERENCE, 2010, , 393-395 (2011). (DOI: ) (abstract)

COMPUTATIONAL APPROACHES TO MODELING VIRAL STRUCTURE AND ASSEMBLY, Harvey, Stephen C. and Petrov, Anton S. and Devkota, Batsal and Boz, Mustafa Burak, METHODS IN ENZYMOLOGY, VOL 487: COMPUTER METHODS, PT C, , 513-543 (2011). (DOI: 10.1016/S0076-6879(11)87018-7) (abstract)

Molecular dynamics study of size effect on uniaxial tension of single crystal Cu nanowires, Ma, Xiaochun and Yin, Jihui and Zhang, Junjie, MATERIALS SCIENCE AND ENGINEERING APPLICATIONS, PTS 1-3, 160-162, 682-686 (2011). (DOI: 10.4028/www.scientific.net/AMR.160-162.682) (abstract)

Equilibrium chain exchange kinetics in block copolymer micelle solutions by dissipative particle dynamics simulations, Li, Zhenlong and Dormidontova, Elena E., SOFT MATTER, 7, 4179-4188 (2011). (DOI: 10.1039/c0sm01443e) (abstract)

Shock-wave induced damage in lipid bilayers: a dissipative particle dynamics simulation study, Ganzenmueller, G. C. and Hiermaier, S. and Steinhauser, M. O., SOFT MATTER, 7, 4307-4317 (2011). (DOI: 10.1039/c0sm01296c) (abstract)

The importance of polarisability in the modelling of solubility: quantifying the effect of charged co-solutes on the solubility of small non-polar solutes, Docherty, Hugh and Dyer, Peter J. and Cummings, Peter T., MOLECULAR SIMULATION, 37, 299-309 (2011). (DOI: 10.1080/08927022.2011.553225) (abstract)

Effect of Topological Defects on Buckling Behavior of Single-walled Carbon Nanotube, Ranjbartoreh, Ali Reza and Wang, Guoxiu, NANOSCALE RESEARCH LETTERS, 6, (2011). (DOI: 10.1007/s11671-010-9776-x) (abstract)

Molecular dynamics simulations of uniaxial compression of ceria and gadolinia doped ceria, Chen, Yunjun and Sun, Yi and Cui, Zhiwei, NEW MATERIALS AND ADVANCED MATERIALS, PTS 1 AND 2, 152-153, 1180-1183 (2011). (DOI: 10.4028/www.scientific.net/AMR.152-153.1180) (abstract)

Energy barriers associated with slip-twin interactions, Ezaz, Tawhid and Sangid, Michael D. and Sehitoglu, Huseyin, PHILOSOPHICAL MAGAZINE, 91, 1464-1488 (2011). (DOI: 10.1080/14786435.2010.541166) (abstract)

The key role of nanoscale surface facets on the mechanical strength and failure of wurtzite and periodically twinned zinc-blende nanowires, Grantab, Rassin and Shenoy, Vivek B., PHILOSOPHICAL MAGAZINE LETTERS, 91, 280-286 (2011). (DOI: 10.1080/09500839.2011.558859) (abstract)

Aggregation of superparamagnetic colloids in magnetic fields: the quest for the equilibrium state, Andreu, Jordi S. and Camacho, Juan and Faraudo, Jordi, SOFT MATTER, 7, 2336-2339 (2011). (DOI: 10.1039/c0sm01424a) (abstract)

Molecular dynamics simulations of bottlebrush macromolecules in two dimensional polymeric melts under flow conditions, Carrillo, Jan-Michael Y. and Sheiko, Sergei S. and Dobrynin, Andrey V., SOFT MATTER, 7, 2805-2811 (2011). (DOI: 10.1039/c0sm01165g) (abstract)

Molecular dynamics study on interaction between voids for pure aluminum, Xu Shu-sheng and Zeng Xiang-guo and Chen Hua-yan, ADVANCES IN FRACTURE AND DAMAGE MECHANICS IX, 452-453, 845-848 (2011). (DOI: 10.4028/www.scientific.net/KEM.452-453.845) (abstract)

2D-composition mapping in InGaN without electron beam induced clustering of indium by STEM HAADF Z-contrast imaging, Rosenauer, Andreas and Mehrtens, Thorsten and Mueller, Knut and Gries, Katharina and Schowalter, Marco and Bley, Stephanie and Satyam, Parlapalli Venkata and Avramescu, Adrian and Engl, Karl and Lutgen, Stephan, 17TH INTERNATIONAL CONFERENCE ON MICROSCOPY OF SEMICONDUCTING MATERIALS 2011, 326, (2011). (DOI: 10.1088/1742-6596/326/1/012040) (abstract)

Power Shifting in Thrifty Interconnection Network, Li, Jian and Huang, Wei and Lefurgy, Charles and Zhang, Lixin and Denzel, Wolfgang E. and Treumann, Richard R. and Wang, Kun, 2011 IEEE 17TH INTERNATIONAL SYMPOSIUM ON HIGH-PERFORMANCE COMPUTER ARCHITECTURE (HPCA), , 156-167 (2011). (DOI: ) (abstract)

Improving I/O Forwarding Throughput with Data Compression, Welton, Benjamin and Kimpe, Dries and Cope, Jason and Patrick, Christina M. and Iskra, Kamil and Ross, Robert, 2011 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER), , 438-445 (2011). (DOI: 10.1109/CLUSTER.2011.80) (abstract)

Molecular Dynamics modeling of O(2)/Pt(111) gas-surface interaction using the ReaxFF potential, Valentini, Paolo and Schwartzentruber, Thomas E. and Cozmuta, Ioana, 27TH INTERNATIONAL SYMPOSIUM ON RAREFIED GAS DYNAMICS, 2010, PTS ONE AND TWO, 1333, 510-515 (2011). (DOI: 10.1063/1.3562699) (abstract)

Energy of slip transmission and nucleation at grain boundaries, Sangid, Michael D. and Ezaz, Tawhid and Sehitoglu, Huseyin and Robertson, Ian M., ACTA MATERIALIA, 59, 283-296 (2011). (DOI: 10.1016/j.actamat.2010.09.032) (abstract)

Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite, Liu Xiao-Yu and Li Chun and Tian Wen-Yu and Chen Tao and Wang Lu-Hua and Zheng Zhong and Zhu Jian-Bo and Sun Mao and Liu Chun-Li, ACTA PHYSICO-CHIMICA SINICA, 27, 59-64 (2011). (DOI: ) (abstract)

RESOLVING DEFORMATION MODES OF NANOCRYSTALLINE METALS USING CONTINUUM METRICS BASED ON ATOMISTIC SIMULATIONS, Tucker, G. J. and Tiwari, S. and Zimmerman, J. A. and McDowell, D. L., ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2011, , 3-6 (2011). (DOI: ) (abstract)

INTERFACE STRUCTURE AND MECHANICAL PROPERTIES OF THE NANOLAYERED AL/PD THIN FILMS, Kong, Y. and Shen, L. and Proust, G. and Ranzi, G., ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2011, , 84-87 (2011). (DOI: ) (abstract)

ORIENTATION DEPENDENCE OF THE TORSIONAL BEHAVIOR OF COPPER NANOWIRES: AN ATOMISTIC SIMULATION STUDY, Lu, H. Q. and Zhang, J. Q. and Fan, J., ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2011, , 124-127 (2011). (DOI: ) (abstract)

A study of the effect of prerelaxation on the nanoindentation process of crystalline copper, Mazdziarz, M. and Young, T. D. and Jurczak, G., ARCHIVES OF MECHANICS, 63, 533-548 (2011). (DOI: ) (abstract)

Growth of graphene on 6H-SiC by molecular dynamics simulation, Jakse, N. and Arifin, R. and Lai, S. K., CONDENSED MATTER PHYSICS, 14, (2011). (DOI: 10.5488/CMP.14.43802) (abstract)

Molecular dynamics study on the structure I clathrate-hydrate of methane plus ethane mixture, Erfan-Niya, Hamid and Modarress, Hamid and Zaminpayma, Esmaeil, ENERGY CONVERSION AND MANAGEMENT, 52, 523-531 (2011). (DOI: 10.1016/j.enconman.2010.07.027) (abstract)

Just in Time: Adding Value to the IO Pipelines of High Performance Applications with JITStaging, Abbasi, Hasan and Eisenhauer, Greg and Wolf, Matthew and Schwan, Karsten and Klasky, Scott, HPDC 11: PROCEEDINGS OF THE 20TH INTERNATIONAL SYMPOSIUM ON HIGH PERFORMANCE DISTRIBUTED COMPUTING, , 27-36 (2011). (DOI: ) (abstract)

DYNAMIC DOMAIN DECOMPOSITION APPLIED TO HOPPER DISCHARGE SIMULATION BY DISCRETE ELEMENT METHOD, Markauskas, Darius and Kaceniauskas, Arnas and Maknickas, Algirdas, INFORMATION TECHNOLOGY AND CONTROL, 40, 286-292 (2011). (DOI: 10.5755/j01.itc.40.4.978) (abstract)

Molecular dynamics study on the mechanical characteristics of Al-terminated Al/alpha-Al2O3 interface under tensile loading, Lai, Xin and Liu, Lisheng and Mei, Hai and Zhai, Pengcheng, INTERNATIONAL JOURNAL OF MATERIALS \& PRODUCT TECHNOLOGY, 42, 74-86 (2011). (DOI: 10.1504/IJMPT.2011.044916) (abstract)

Nano-mechanics modelling of deformation and failure behaviours at asphalt-aggregate interfaces, Lu, Yang and Wang, Linbing, INTERNATIONAL JOURNAL OF PAVEMENT ENGINEERING, 12, 311-323 (2011). (DOI: 10.1080/10298436.2011.575136) (abstract)

Solvation structure and dynamics for passivated Au nanoparticle in supercritical CO2: A molecular dynamic simulation, Hu, Yao and Wu, Bin and Xu, Zhijun and Yang, Zhen and Yang, Xiaoning, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 353, 22-29 (2011). (DOI: 10.1016/j.jcis.2010.09.051) (abstract)

A proper orthogonal decomposition for parametric study of the mechanical behavior of nanowires, Ko, Jin Hwan and Jung, Kwangsub and Kim, Seongseop and Kim, Wonbae and Cho, Maenghyo, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 25, 157-162 (2011). (DOI: 10.1007/s12206-010-1019-7) (abstract)

Modified analytical interatomic potential for a W-H system with defects, Li, Xiao-Chun and Shu, Xiaolin and Liu, Yi-Nan and Gao, F. and Lu, Guang-Hong, JOURNAL OF NUCLEAR MATERIALS, 408, 12-17 (2011). (DOI: 10.1016/j.jnucmat.2010.10.020) (abstract)

Applications of computational atomistic methods to phyllosilicates, Ignacio Sainz-Diaz, C., LAYERED MINERAL STRUCTURES AND THEIR APPLICATION IN ADVANCED TECHNOLOGIES, 11, 203-236 (2011). (DOI: 10.1180/EMU-notes.11.5) (abstract)

Influence of Crystallographic Orientation on Twin Nucleation in Single Crystal Magnesium, Barrett, C. D. and Tschopp, M. A. and El Kadiri, H. and Li, B., MAGNESIUM TECHNOLOGY 2011, , 295-299 (2011). (DOI: ) (abstract)

Investigation of plasticity in silicon nanowires by molecular dynamics simulations, Guenole, J. and Godet, J. and Brochard, S., MATERIALS STRUCTURE \& MICROMECHANICS OF FRACTURE, 465, 89-92 (2011). (DOI: 10.4028/www.scientific.net/KEM.465.89) (abstract)

Structure and dynamics in brown coal matrix during moisture removal process by molecular dynamics simulation, Zhang, Zhiqiang, MOLECULAR PHYSICS, 109, 447-455 (2011). (DOI: 10.1080/00268976.2010.528055) (abstract)

Molecular dynamics simulation of oxygen diffusion in dry and water-containing brown coal, Zhang, Zhiqiang and Yan, Kefeng, MOLECULAR PHYSICS, 109, 2367-2374 (2011). (DOI: 10.1080/00268976.2011.611826) (abstract)

BAYESIAN INFERENCE OF ATOMIC DIFFUSIVITY IN A BINARY NI/AL SYSTEM BASED ON MOLECULAR DYNAMICS, Rizzi, F. and Salloum, M. and Marzouk, Y. M. and Xu, R. -G. and Falk, M. L. and Weihs, T. P. and Fritz, G. and Knio, O. M., MULTISCALE MODELING \& SIMULATION, 9, 486-512 (2011). (DOI: 10.1137/10080590X) (abstract)

Self-folding and aggregation of amyloid nanofibrils, Paparcone, Raffaella and Cranford, Steven W. and Buehler, Markus J., NANOSCALE, 3, 1748-1755 (2011). (DOI: 10.1039/c0nr00840k) (abstract)

Molecular dynamics simulations of thermal transport in porous nanotube network structures, Varshney, Vikas and Roy, Ajit K. and Froudakis, George and Farmer, Barry L., NANOSCALE, 3, 3679-3684 (2011). (DOI: 10.1039/c1nr10331h) (abstract)

Thermal conductivity reduction through isotope substitution in nanomaterials: predictions from an analytical classical model and nonequilibrium molecular dynamics simulations, Balasubramanian, Ganesh and Puri, Ishwar K. and Boehm, Michael C. and Leroy, Frederic, NANOSCALE, 3, 3714-3720 (2011). (DOI: 10.1039/c1nr10421g) (abstract)

A molecular dynamics study of the mechanical properties of graphene nanoribbon-embedded gold composites, Chien, Shih-Kai and Yang, Yue-Tzu and Chen, Cha'o-Kuang, NANOSCALE, 3, 4307-4313 (2011). (DOI: 10.1039/c1nr10664c) (abstract)

Flow-induced dynamics of carbon nanotubes, Chen, Chao and Xu, Zhiping, NANOSCALE, 3, 4383-4388 (2011). (DOI: 10.1039/c1nr10641d) (abstract)

Thermal conduction and rectification in few-layer graphene Y Junctions, Zhang, Gang and Zhang, Haishuo, NANOSCALE, 3, 4604-4607 (2011). (DOI: 10.1039/c1nr10945f) (abstract)

Thermal conductivity and thermal boundary resistance of nanostructures, Termentzidis, Konstantinos and Parasuraman, Jayalakshmi and Da Cruz, Carolina Abs and Merabia, Samy and Angelescu, Dan and Marty, Frederic and Bourouina, Tarik and Kleber, Xavier and Chantrenne, Patrice and Basset, Philippe, NANOSCALE RESEARCH LETTERS, 6, (2011). (DOI: 10.1186/1556-276X-6-288) (abstract)

MOLECULAR-DYNAMICS INVESTIGATION OF NANO-BURNISHING PROCESS, Kuznetsov, Viktor P. and Nikonov, Anton Y. and Dmitriev, Andrey I., PARTICLE-BASED METHODS II: FUNDAMENTALS AND APPLICATIONS, , 891-898 (2011). (DOI: ) (abstract)

Design of high T-g Zr-based metallic glasses using atomistic simulation and experiment, Liu, Xiaoyang and Luber, Erik and Mitlin, David and Zhang, Hao, PHILOSOPHICAL MAGAZINE, 91, 3393-3405 (2011). (DOI: 10.1080/14786435.2011.580288) (abstract)

Implications of the choice of interatomic potential on calculated planar faults and surface properties in nickel, Becker, C. A. and Tavazza, F. and Levine, L. E., PHILOSOPHICAL MAGAZINE, 91, 3578-3597 (2011). (DOI: 10.1080/14786435.2011.587839) (abstract)

The role of molecular modeling in confined systems: impact and prospects, Gubbins, Keith E. and Liu, Ying-Chun and Moore, Joshua D. and Palmer, Jeremy C., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 58-85 (2011). (DOI: 10.1039/c0cp01475c) (abstract)

Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics, Pascal, Tod A. and Lin, Shiang-Tai and Goddard, III, William A., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 169-181 (2011). (DOI: 10.1039/c0cp01549k) (abstract)

Molecular dynamics simulation for insight into microscopic mechanism of polymer reinforcement, Liu, Jun and Wu, Sizhu and Zhang, Liqun and Wang, Wenchuan and Cao, Dapeng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 518-529 (2011). (DOI: 10.1039/c0cp00297f) (abstract)

Molecular dynamics simulations of ionic liquid-vapour interfaces: effect of cation symmetry on structure at the interface, Sarangi, S. S. and Raju, S. G. and Balasubramanian, S., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 2714-2722 (2011). (DOI: 10.1039/c0cp01272f) (abstract)

Molecular dynamic simulation of dicarboxylic acid coated aqueous aerosol: structure and processing of water vapor, Ma, Xiaofei and Chakraborty, Purnendu and Henz, Brian J. and Zachariah, Michael R., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 9374-9384 (2011). (DOI: 10.1039/c0cp01923b) (abstract)

Spontaneous pattern of linear molecules in strongly confined spaces, Yue, Tongtao and Jiang, Guangfeng and Zhang, Xianren, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 12497-12505 (2011). (DOI: 10.1039/c0cp02949a) (abstract)

Polymer-nanoparticle interfacial behavior revisited: A molecular dynamics study, Liu, Jun and Wu, Yan and Shen, Jianxiang and Gao, Yangyang and Zhang, Liqun and Cao, Dapeng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 13058-13069 (2011). (DOI: 10.1039/c0cp02952a) (abstract)

The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole, Granadino-Roldan, J. M. and Vukmirovic, Nenad and Fernandez-Gomez, M. and Wang, Lin-Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 14500-14509 (2011). (DOI: 10.1039/c1cp20329k) (abstract)

Is it cubic? Ice crystallization from deeply supercooled water, Moore, Emily B. and Molinero, Valeria, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 20008-20016 (2011). (DOI: 10.1039/c1cp22022e) (abstract)

Thermodynamic properties calculation for MgO-SiO2 liquids using both empirical and first-principles molecular simulations, Zhang, Liqun, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 21009-21015 (2011). (DOI: 10.1039/c1cp22399b) (abstract)

A theoretical study of structure-solubility correlations of carbon dioxide in polymers containing ether and carbonyl groups, Xu, Mengjin and Chen, Jian and Zhang, Chen and Du, Zhongjie and Mi, Jianguo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 21084-21092 (2011). (DOI: 10.1039/c1cp22671a) (abstract)

MOLECULAR DYNAMICS SIMULATION OF AFM-BASED NANOMACHINING PROCESSES, Promyoo, Rapeepan and El-Mounayri, Hazim and Varahramyan, Kody and Martini, Ashlie, PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE 2011, VOL 2, , 545-554 (2011). (DOI: ) (abstract)

THERMAL PROPERTIES OF YTTRIUM ALUMINUM GARNETT FROM MOLECULAR DYNAMICS SIMULATIONS, al-Dosari, Majid S. and Walker, D. G., PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 1 PTS A AND B, , 333-338 (2011). (DOI: ) (abstract)

THERMAL CONDUCTIVITY OF SOL-GEL AMORPHOUS MESOPOROUS SILICA THIN FILMS: MOLECULAR DYNAMICS SIMULATIONS VERSUS EXPERIMENTS, Coquil, Thomas and Pilon, Laurent, PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3, , 1-10 (2011). (DOI: ) (abstract)

MOLECULAR DYNAMICS SIMULATIONS AND KAPTIZA CONDUCTANCE PREDICTION OF SI/AU SYSTEMS USING THE NEW FULL 2NN MEAM SI/AU CROSS-POTENTIAL, da Cruz, Carolina Abs and Chantrenne, Patrice and Kleber, Xavier, PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3, , 195-204 (2011). (DOI: ) (abstract)

THERMAL RECTIFICATION IN GRAPHENE AND CARBON NANOTUBE SYSTEMS USING MOLECULAR DYNAMICS SIMULATIONS, Vallabhaneni, Ajit K. and Hu, Jiuning and Chen, Yong P. and Ruan, Xiulin, PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3, , 409-415 (2011). (DOI: ) (abstract)

THERMAL CONDUCTIVITY OF CARBON NANOTUBES WITH DEFECTS, Chen, Haibin and McGaughey, Alan J. H., PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3, , 475-478 (2011). (DOI: ) (abstract)

GPU Based Molecular Dynamics Simulations of Polymer Rings in Concentrated Solution: Structure and Scaling, Reith, Daniel and Mirny, Leonid and Virnau, Peter, PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT, , 135-145 (2011). (DOI: ) (abstract)

Automated protein structure modeling in CASP9 by I-TASSER pipeline combined with QUARK-based ab initio folding and FG-MD-based structure refinement, Xu, Dong and Zhang, Jian and Roy, Ambrish and Zhang, Yang, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 79, 147-160 (2011). (DOI: 10.1002/prot.23111) (abstract)

Non-linear response of dipolar colloidal gels to external fields, Ilg, Patrick and Del Gado, Emanuela, SOFT MATTER, 7, 163-171 (2011). (DOI: 10.1039/c0sm00592d) (abstract)

Nanoscale carbon particles and the stability of lipid bilayers, Jusufi, Arben and DeVane, Russell H. and Shinoda, Wataru and Klein, Michael L., SOFT MATTER, 7, 1139-1146 (2011). (DOI: 10.1039/c0sm00963f) (abstract)

End grafted polymer nanoparticles in a polymeric matrix: Effect of coverage and curvature, Kalb, Joshua and Dukes, Douglas and Kumar, Sanat K. and Hoy, Robert S. and Grest, Gary S., SOFT MATTER, 7, 1418-1425 (2011). (DOI: 10.1039/c0sm00725k) (abstract)

Particle self-assembly on soft elastic shells, Saric, Andela and Cacciuto, Angelo, SOFT MATTER, 7, 1874-1878 (2011). (DOI: 10.1039/c0sm01143f) (abstract)

Adsorption mechanism of single amino acid and surfactant molecules to Au {111} surfaces in aqueous solution: design rules for metal-binding molecules, Feng, Jie and Pandey, Ras B. and Berry, Rajiv J. and Farmer, Barry L. and Naik, Rajesh R. and Heinz, Hendrik, SOFT MATTER, 7, 2113-2120 (2011). (DOI: 10.1039/c0sm01118e) (abstract)

Coarse-grained force field for ionic surfactants, Shinoda, Wataru and DeVane, Russell and Klein, Michael L., SOFT MATTER, 7, 6178-6186 (2011). (DOI: 10.1039/c1sm05173c) (abstract)

Structural phase transitions and mechanical properties of binary ionic colloidal crystals at interfaces, Vernizzi, Graziano and Zhang, Dongsheng and de la Cruz, Monica Olvera, SOFT MATTER, 7, 6285-6293 (2011). (DOI: 10.1039/c0sm01554g) (abstract)

Soft elastic surfaces as a platform for particle self-assembly, Saric, Andela and Cacciuto, Angelo, SOFT MATTER, 7, 8324-8329 (2011). (DOI: 10.1039/c1sm05773a) (abstract)

Nature and interrelations of fast dynamic properties in a coarse-grained glass-forming polymer melt, Simmons, David S. and Douglas, Jack F., SOFT MATTER, 7, 11010-11020 (2011). (DOI: 10.1039/c1sm06189e) (abstract)

Interfacial properties of Cu-Nb multilayers as a function of dislocation/disconnection content, Abdolrahim, N. and Mastorakos, I. N. and Zbib, H. M. and Bahr, D. F., TMS2011 SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS FABRICATION, PROPERTIES, CHARACTERIZATION, AND MODELING, , 75-82 (2011). (DOI: ) (abstract)

TRUNCATED DISLOCATION SOURCES IN NANOMETRIC ALUMINUM CRYSTALS: A MOLECULAR DYNAMICS STUDY, Biner, S. B. and Kubin, L. P., TMS2011 SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS FABRICATION, PROPERTIES, CHARACTERIZATION, AND MODELING, , 505-512 (2011). (DOI: ) (abstract)

The Effect of Crystallographic Orientation on Void Growth: A Molecular Dynamics Study, Bhatia, M. A. and Solanki, K. N. and Moitra, A. and Tschopp, M. A., TMS2011 SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS FABRICATION, PROPERTIES, CHARACTERIZATION, AND MODELING, , 577-584 (2011). (DOI: ) (abstract)

LIGGGHTS - OPEN SOURCE DISCRETE ELEMENT SIMULATIONS OF GRANULAR MATERIALS BASED ON LAMMPS, Kloss, Christoph and Goniva, Christoph, TMS2011 SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS FABRICATION, PROPERTIES, CHARACTERIZATION, AND MODELING, , 781-788 (2011). (DOI: ) (abstract)

Atomic Scale Deformation Mechanisms of Amorphous Polyethylene under Tensile Loading, Tschopp, M. A. and Bouvard, J. L. and Ward, D. K. and Horstemeyer, M. F., TMS2011 SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS FABRICATION, PROPERTIES, CHARACTERIZATION, AND MODELING, , 789-794 (2011). (DOI: ) (abstract)


2010

Molecular Dynamics Simulations of Folding of Supported Graphene, Bellido, Edson P. and Seminario, Jorge M., JOURNAL OF PHYSICAL CHEMISTRY C, 114, 22472-22477 (2010). (DOI: 10.1021/jp108481x) (abstract)

Predicting Water Sorption and Volume Swelling in Dense Polymer Systems via Computer Simulation, Hoerstermann, Henning and Hentsehke, Reinhard and Amkreutz, Marc and Hoffmann, Michael and Wirts-Ruetters, Martin, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 17013-17024 (2010). (DOI: 10.1021/jp105210y) (abstract)

Effects of the attractive interactions in the thermodynamic, dynamic, and structural anomalies of a two length scale potential, da Silva, Jonathas Nunes and Salcedo, Evy and de Oliveira, Alan Barros and Barbosa, Marcia C., JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3511704) (abstract)

Melt Structure and Dynamics of Unentangled Polyethylene Rings Rouse Theory, Atomistic Molecular Dynamics Simulation, and Comparison with the Linear Analogues, Tsolou, Georgia and Stratikis, Nikos and Baig, Chunggi and Stephanou, Pavlos S. and Mavrantzas, Vlasis G., MACROMOLECULES, 43, 10692-10713 (2010). (DOI: 10.1021/ma1017555) (abstract)

Comparison of the Ewald and Wolf methods for modeling electrostatic interactions in nanowires, Gdoutos, Eleftherios E. and Agrawal, Ravi and Espinosa, Horacio D., INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 84, 1541-1551 (2010). (DOI: 10.1002/nme.2948) (abstract)

Role of local order in the small-scale plasticity of model amorphous materials, Fusco, C. and Albaret, T. and Tanguy, A., PHYSICAL REVIEW E, 82, (2010). (DOI: 10.1103/PhysRevE.82.066116) (abstract)

Shear response of the Sigma 9 < 110 > {221} symmetric tilt grain boundary in fcc metals studied by atomistic simulation methods, Wan, Liang and Wang, Shaoqing, PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.214112) (abstract)

Accelerating Molecular Dynamics Simulation Using Graphics Processing Unit, Myung, Hun Joo and Sakamaki, Ryuji and Oh, Kwang Jin and Narumi, Tetsu and Yasuoka, Kenji and Lee, Sik, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 31, 3639-3643 (2010). (DOI: 10.5012/bkcs.2010.31.12.3639) (abstract)

Parametrization and Application of a Coarse Grained Force Field for Benzene/Fullerene Interactions with Lipids, DeVane, Russell and Jusufi, Arben and Shinoda, Wataru and Chiu, Chi-cheng and Nielsen, Steven O. and Moore, Preston B. and Klein, Michael L., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 16364-16372 (2010). (DOI: 10.1021/jp1070264) (abstract)

Molecular Dynamics Study of the Structures and Dynamics of the Iodine Molecules Confined in AlPO4-11 Crystals, Hu, J. M. and Zhai, J. P. and Wu, F. M. and Tang, Z. K., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 16481-16486 (2010). (DOI: 10.1021/jp1076615) (abstract)

Structural, Electronic, and Thermoelectric Properties of BiSb Nanotubes, Lv, H. Y. and Liu, H. J. and Pan, L. and Wen, Y. W. and Tan, X. J. and Shi, J. and Tang, X. F., JOURNAL OF PHYSICAL CHEMISTRY C, 114, 21234-21239 (2010). (DOI: 10.1021/jp108231j) (abstract)

A Magnetically Controlled Molecular Nanocontainer as a Drug Delivery System: The Effects of Carbon Nanotube and Magnetic Nanoparticle Parameters from Monte Carlo Simulations, Panczyk, Tomasz and Warzocha, Tomasz P. and Camp, Philip J., JOURNAL OF PHYSICAL CHEMISTRY C, 114, 21299-21308 (2010). (DOI: 10.1021/jp1088405) (abstract)

Molecular dynamics study on the effects of stamp shape, adhesive energy, and temperature on the nanoimprint lithography process, Kang, Ji-Hoon and Kim, Kwang-Seop and Kim, Kyung-Woong, APPLIED SURFACE SCIENCE, 257, 1562-1572 (2010). (DOI: 10.1016/j.apsusc.2010.08.096) (abstract)

Prediction of hydrogen solubility in heavy hydrocarbons over a range of temperatures and pressures using molecular dynamics simulations, Yuan, Huajun and Gosling, Christopher and Kokayeff, Peter and Murad, Sohail, FLUID PHASE EQUILIBRIA, 299, 94-101 (2010). (DOI: 10.1016/j.fluid.2010.09.010) (abstract)

Twist-enhanced stretchability of graphene nanoribbons: a molecular dynamics study, Li, Ying, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 43, (2010). (DOI: 10.1088/0022-3727/43/49/495405) (abstract)

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate, Raiteri, Paolo and Gale, Julian D., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 17623-17634 (2010). (DOI: 10.1021/ja108508k) (abstract)

Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization, Cheung, David L. and Troisi, Alessandro, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 20479-20488 (2010). (DOI: 10.1021/jp1049167) (abstract)

Molecular Dynamics Study of Interfacial Confinement Effects of Aqueous NaCl Brines in Nanoporous Carbon, Wander, Matthew C. F. and Shuford, Kevin L., JOURNAL OF PHYSICAL CHEMISTRY C, 114, 20539-20546 (2010). (DOI: 10.1021/jp104972e) (abstract)

Nanotwinned fcc metals: Strengthening versus softening mechanisms, Stukowski, A. and Albe, K. and Farkas, D., PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.224103) (abstract)

Molecular Dynamics Simulations of Grafted Layers of Bottle-Brush Polyelectrolytes, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., LANGMUIR, 26, 18374-18381 (2010). (DOI: 10.1021/la103229u) (abstract)

Atomistic Simulation of the Interaction of an Electrolyte with Graphite Nanostructures in Perspective Supercapacitors, Lankin, A. V. and Norman, G. E. and Stegailov, V. V., HIGH TEMPERATURE, 48, 837-845 (2010). (DOI: 10.1134/S0018151X10060106) (abstract)

Shape memory effects and pseudoelasticity in bcc metallic nanowires, Cao, Ajing, JOURNAL OF APPLIED PHYSICS, 108, (2010). (DOI: 10.1063/1.3506413) (abstract)

MECHANICS OF CARBON NANOSCROLLS: A REVIEW, Shi, Xinghua and Pugno, Nicola M. and Gao, Huajian, ACTA MECHANICA SOLIDA SINICA, 23, 484-497 (2010). (DOI: ) (abstract)

Self-assembly of carbon nanotubes and boron nitride nanotubes into coaxial structures, Kuang, Y. D. and Shi, S. Q. and Chan, P. K. L. and Chen, C. Y., COMPUTATIONAL MATERIALS SCIENCE, 50, 645-650 (2010). (DOI: 10.1016/j.commatsci.2010.09.029) (abstract)

AtomSim: web-deployed atomistic dynamics simulator, Keith, J. Brandon and Fennick, Jacob R. and Nelson, Daniel R. and Junkermeier, Chad E. and Lin, Jiao Y. Y. and Li, Chen W. and McKerns, Michael M. and Lewis, James P. and Fultz, Brent, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 43, 1553-1559 (2010). (DOI: 10.1107/S0021889810037209) (abstract)

Simulation Study of the Silicon Oxide and Water Interface, Lorenz, Christian D. and Tsige, Mesfin and Rempe, Susan B. and Chandross, Michael and Stevens, Mark J. and Grest, Gary S., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 2586-2601 (2010). (DOI: 10.1166/jctn.2010.1647) (abstract)

Thermal conductivity of GaAs/AlAs superlattices and the puzzle of interfaces, Termentzidis, Konstantinos and Chantrenne, Patrice and Duquesne, Jean-Yves and Saci, Abdelhak, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, (2010). (DOI: 10.1088/0953-8984/22/47/475001) (abstract)

Molecular dynamics simulation of nanoscale liquid flows, Li, Yuxiu and Xu, Jinliang and Li, Dongqing, MICROFLUIDICS AND NANOFLUIDICS, 9, 1011-1031 (2010). (DOI: 10.1007/s10404-010-0612-5) (abstract)

Surface effect on the self-equilibrium state and size-dependent elasticity of FCC thin films, Kim, Wonbae and Cho, Maenghyo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/8/085006) (abstract)

Discrete plasticity in sub-10-nm-sized gold crystals, Zheng, He and Cao, Ajing and Weinberger, Christopher R. and Huang, Jian Yu and Du, Kui and Wang, Jianbo and Ma, Yanyun and Xia, Younan and Mao, Scott X., NATURE COMMUNICATIONS, 1, (2010). (DOI: 10.1038/ncomms1149) (abstract)

Second-generation charge-optimized many-body potential for Si/SiO2 and amorphous silica, Shan, Tzu-Ray and Devine, Bryce D. and Hawkins, Jeffery M. and Asthagiri, Aravind and Phillpot, Simon R. and Sinnott, Susan B., PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.235302) (abstract)

Simulation of molecular dynamics of silver subcritical nuclei and crystal clusters during solidification, Jian ZengYun and Chen Ji and Chang FangE and Zeng Zhao and He Tan and Jie WanQi, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 53, 3203-3208 (2010). (DOI: 10.1007/s11431-010-4171-5) (abstract)

Superelasticity in bcc nanowires by a reversible twinning mechanism, Li, Suzhi and Ding, Xiangdong and Deng, Junkai and Lookman, Turab and Li, Ju and Ren, Xiaobing and Sun, Jun and Saxena, Avadh, PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.205435) (abstract)

Experimental Validation of the Predicted Binding Site of Escherichia coli K1 Outer Membrane Protein A to Human Brain Microvascular Endothelial Cells IDENTIFICATION OF CRITICAL MUTATIONS THAT PREVENT E. COLI MENINGITIS, Pascal, Tod A. and Abrol, Ravinder and Mittal, Rahul and Wang, Ying and Prasadarao, Nemani V. and Goddard, III, William A., JOURNAL OF BIOLOGICAL CHEMISTRY, 285, 37753-37761 (2010). (DOI: 10.1074/jbc.M110.122804) (abstract)

Molecular dynamics simulations of deformation mechanisms of amorphous polyethylene, Hossain, D. and Tschopp, M. A. and Ward, D. K. and Bouvard, J. L. and Wang, P. and Horstemeyer, M. F., POLYMER, 51, 6071-6083 (2010). (DOI: 10.1016/j.polymer.2010.10.009) (abstract)

Simplified particulate model for coarse-grained hemodynamics simulations, Janoschek, F. and Toschi, F. and Harting, J., PHYSICAL REVIEW E, 82, (2010). (DOI: 10.1103/PhysRevE.82.056710) (abstract)

Coarse-grained models to study dynamics of nanoscale biomolecules and their applications to the ribosome, Trylska, Joanna, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, (2010). (DOI: 10.1088/0953-8984/22/45/453101) (abstract)

Molecular dynamics simulations as a way to investigate the local physics of contact mechanics: a comparison between experimental data and numerical results, Solar, M. and Meyer, H. and Gauthier, C. and Benzerara, O. and Pelletier, H. and Schirrer, R. and Baschnagel, J., JOURNAL OF PHYSICS D-APPLIED PHYSICS, 43, (2010). (DOI: 10.1088/0022-3727/43/45/455406) (abstract)

Mechanical and tribological properties of Ni/Al multilayers-A molecular dynamics study, Cao, Yongzhi and Zhang, Junjie and Liang, Yingchun and Yu, Fuli and Sun, Tao, APPLIED SURFACE SCIENCE, 257, 847-851 (2010). (DOI: 10.1016/j.apsusc.2010.07.079) (abstract)

Frequency and polarization dependence of thermal coupling between carbon nanotubes and SiO2, Ong, Zhun-Yong and Pop, Eric, JOURNAL OF APPLIED PHYSICS, 108, (2010). (DOI: 10.1063/1.3484494) (abstract)

Molecular dynamics simulations of supramolecular polymer rheology, Li, Zhenlong and Djohari, Hadrian and Dormidontova, Elena E., JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3498781) (abstract)

A MD-based method to calculate free energy for crystalline structures: from basic theory to application, Long, Y. and Chen, J. and Liu, Y. G. and Nie, F. D. and Sun, J. S., JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 43, (2010). (DOI: 10.1088/1751-8113/43/45/455002) (abstract)

Molecular dynamics simulation of fractal aggregate diffusion, Pranami, Gaurav and Lamm, Monica H. and Vigil, R. Dennis, PHYSICAL REVIEW E, 82, (2010). (DOI: 10.1103/PhysRevE.82.051402) (abstract)

Structure and Dynamics of Tetrahalomethane Adsorption on (001) Surfaces of Graphite and alpha-Quartz, Leuty, Gary M. and Tsige, Mesfin, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 13970-13981 (2010). (DOI: 10.1021/jp1065049) (abstract)

Dislocation mechanism of interface point defect migration, Kolluri, Kedarnath and Demkowicz, Michael J., PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.193404) (abstract)

Chains Are More Flexible Under Tension, Dobrynin, Andrey V. and Carrillo, Jan-Michael Y. and Rubinstein, Michael, MACROMOLECULES, 43, 9181-9190 (2010). (DOI: 10.1021/ma101860t) (abstract)

Comment on "Pumping of Confined Water in Carbon Nanotubes by Rotation-Translation Coupling", Bonthuis, D. J. and Falk, K. and Kaplan, C. N. and Horinek, D. and Berker, A. N. and Bocquet, L. and Netz, R. R., PHYSICAL REVIEW LETTERS, 105, (2010). (DOI: 10.1103/PhysRevLett.105.209401) (abstract)

Nucleation Pathways of Clathrate Hydrates: Effect of Guest Size and Solubility, Jacobson, Liam C. and Hujo, Waldemar and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 13796-13807 (2010). (DOI: 10.1021/jp107269q) (abstract)

Molecular Dynamics Simulations of Semicrystalline Polymers: Crystallization, Melting, and Reorganization, Sommer, Jens-Uwe and Luo, Chuanfu, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 48, 2222-2232 (2010). (DOI: 10.1002/polb.22104) (abstract)

Self-Assembly and Its Impact on Interfacial Charge Transfer in Carbon Nanotube/P3HT Solar Cells, Bernardi, Marco and Giulianini, Michele and Grossman, Jeffrey C., ACS NANO, 4, 6599-6606 (2010). (DOI: 10.1021/nn1018297) (abstract)

Optimizing load transfer in multiwall nanotubes through interwall coupling: Theory and simulation, Byrne, E. M. and Letertre, A. and McCarthy, M. A. and Curtin, W. A. and Xia, Z., ACTA MATERIALIA, 58, 6324-6333 (2010). (DOI: 10.1016/j.actamat.2010.07.054) (abstract)

Evolution of structure and free volume in symmetric tilt grain boundaries during dislocation nucleation, Tucker, Garritt J. and Tschopp, Mark A. and McDowell, David L., ACTA MATERIALIA, 58, 6464-6473 (2010). (DOI: 10.1016/j.actamat.2010.08.008) (abstract)

Dislocation drag at the nanoscale, Weinberger, Christopher R., ACTA MATERIALIA, 58, 6535-6541 (2010). (DOI: 10.1016/j.actamat.2010.08.017) (abstract)

Effects of pores on shear bands in metallic glasses: A molecular dynamics study, Wang, Jiangting and Hodgson, Peter D. and Zhang, Jingde and Yan, Wenyi and Yang, Chunhui, COMPUTATIONAL MATERIALS SCIENCE, 50, 211-217 (2010). (DOI: 10.1016/j.commatsci.2010.08.001) (abstract)

Buckling behavior of carbon nanotube-based intramolecular junctions under compression: Molecular dynamics simulation and finite element analysis, Kang, Zhan and Li, Ming and Tang, Qiqin, COMPUTATIONAL MATERIALS SCIENCE, 50, 253-259 (2010). (DOI: 10.1016/j.commatsci.2010.08.011) (abstract)

Long-term dynamic stability of discrete dislocations in graphene at finite temperature, Ariza, M. P. and Ortiz, M. and Serrano, R., INTERNATIONAL JOURNAL OF FRACTURE, 166, 215-223 (2010). (DOI: 10.1007/s10704-010-9527-0) (abstract)

Thermal boundary resistance from mode energy relaxation times: Case study of argon-like crystals by molecular dynamics, Rajabpour, Ali and Volz, Sebastian, JOURNAL OF APPLIED PHYSICS, 108, (2010). (DOI: 10.1063/1.3500526) (abstract)

Coarse-Grained Molecular Dynamics Simulations on Size Effect of Glassy Polyethylene Particles, Zhao, J. H. and Nagao, S. and Zhang, Z. L. and Kristiansen, H., JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 10, 7340-7342 (2010). (DOI: 10.1166/jnn.2010.2922) (abstract)

Parallel molecular dynamics simulation for protein sequences on PC-cluster and server, Butu, M. and Butu, A., JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, 12, 2296-2300 (2010). (DOI: ) (abstract)

Theory and molecular dynamics modeling of spall fracture in liquids, Kuksin, A. Yu. and Norman, G. E. and Pisarev, V. V. and Stegailov, V. V. and Yanilkin, A. V., PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.174101) (abstract)

Thermal conductivity and thermal rectification in carbon nanotubes with geometric variations of doped nitrogen Non-equilibrium molecular dynamics simulations, Chien, Shih-Kai and Yang, Yue-Tzu and Chen, Cha'o-Kuang, PHYSICS LETTERS A, 374, 4885-4889 (2010). (DOI: 10.1016/j.physleta.2010.10.004) (abstract)

Defect generation in nano-twinned, nano-grained and single crystal Cu systems caused by wear: A molecular dynamics study, Yue, L. and Zhang, H. and Li, D. Y., SCRIPTA MATERIALIA, 63, 1116-1119 (2010). (DOI: 10.1016/j.scriptamat.2010.08.019) (abstract)

Nanoindentation and plasticity in nanocrystalline Ni nanowires: A case study in size effect mitigation, Sansoz, Frederic and Dupont, Virginie, SCRIPTA MATERIALIA, 63, 1136-1139 (2010). (DOI: 10.1016/j.scriptamat.2010.08.028) (abstract)

A topology preserving method for generating equilibrated polymer melts in computer simulations, Subramanian, Gopinath, JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3493329) (abstract)

Heterogeneous nucleation of solid Al from the melt by Al3Ti: Molecular dynamics simulations, Wang, Junsheng and Horsfield, Andrew and Lee, Peter D. and Brommer, Peter, PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.144203) (abstract)

1D-to-3D transition of phonon heat conduction in polyethylene using molecular dynamics simulations, Henry, Asegun and Chen, Gang and Plimpton, Steven J. and Thompson, Aidan, PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.144308) (abstract)

Transmission of stresses in static and sheared granular beds: The influence of particle size, shearing rate, layer thickness and sensor size, Langroudi, M. Kheiripour and Sun, J. and Sundaresan, S. and Tardos, G. I., POWDER TECHNOLOGY, 203, 23-32 (2010). (DOI: 10.1016/j.powtec.2010.03.028) (abstract)

Size-dependent elastic properties of Au nanowires under bending and tension-Surfaces versus core nonlinearity, Wang, Zhi-Jia and Liu, Chong and Li, Zhigang and Zhang, Tong-Yi, JOURNAL OF APPLIED PHYSICS, 108, (2010). (DOI: 10.1063/1.3493264) (abstract)

Grain boundary characterization and energetics of superalloys, Sangid, Michael D. and Sehitoglu, Huseyin and Maier, Hans J. and Niendorf, Thomas, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 527, 7115-7125 (2010). (DOI: 10.1016/j.msea.2010.07.062) (abstract)

On the hydration of the phosphocholine headgroup in aqueous solution, Foglia, Fabrizia and Lawrence, M. Jayne and Lorenz, Christian D. and McLain, Sylvia E., JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3488998) (abstract)

Many-body interactions and coarse-grained simulations of structure of nanoparticle-polymer melt mixtures, Khounlavong, Landry and Pryamitsyn, Victor and Ganesan, Venkat, JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3484940) (abstract)

A two-temperature model of radiation damage in alpha-quartz, Phillips, Carolyn L. and Magyar, Rudolph J. and Crozier, Paul S., JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3481356) (abstract)

Viscoplasticity and large-scale chain relaxation in glassy-polymeric strain hardening, Hoy, Robert S. and O'Hern, Corey S., PHYSICAL REVIEW E, 82, (2010). (DOI: 10.1103/PhysRevE.82.041803) (abstract)

Understanding Dynamics in Binary Mixtures of Entangled cis-1,4-Polybutadiene Melts at the Level of Primitive Path Segments by Mapping Atomistic Simulation Data onto the Tube Model, Baig, Chunggi and Stephanou, Pavlos S. and Tsolou, Georgia and Mavrantzas, Vlasis G. and Kroeger, Martin, MACROMOLECULES, 43, 8239-8250 (2010). (DOI: 10.1021/ma101211b) (abstract)

Surface segregation of bimetallic alloys in nanoscale confinement, Hu, Ming and Giapis, Konstantinos P. and Goicochea, Javier V. and Poulikakos, Dimos, APPLIED PHYSICS LETTERS, 97, (2010). (DOI: 10.1063/1.3500825) (abstract)

Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite, Pascal, Tod A. and Karasawa, Naoki and Goddard, III, William A., JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3456543) (abstract)

Modeling of Thermal Conductance at Transverse CNT-CNT Interfaces, Varshney, Vikas and Patnaik, Soumya S. and Roy, Ajit K. and Farmer, Barry L., JOURNAL OF PHYSICAL CHEMISTRY C, 114, 16223-16228 (2010). (DOI: 10.1021/jp104139x) (abstract)

Clay Minerals Mediate Folding and Regioselective Interactions of RNA: A Large-Scale Atomistic Simulation Study, Swadling, Jacob B. and Coveney, Peter V. and Greenwell, H. Christopher, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 13750-13764 (2010). (DOI: 10.1021/ja104106y) (abstract)

A numerical test of stress correlations in fluctuating hydrodynamics, Schindler, Michael, CHEMICAL PHYSICS, 375, 327-336 (2010). (DOI: 10.1016/j.chemphys.2010.05.008) (abstract)

Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells, Shin, Young Shik and Ahmad, Habib and Shi, Qihui and Kim, Hyungjun and Pascal, Tod A. and Fan, Rong and Goddard, III, William A. and Heath, James R., CHEMPHYSCHEM, 11, 3063-3069 (2010). (DOI: 10.1002/cphc.201000528) (abstract)

Activated states for cross-slip at screw dislocation intersections in face-centered cubic nickel and copper via atomistic simulation, Rao, S. I. and Dimiduk, D. M. and El-Awady, J. A. and Parthasarathy, T. A. and Uchic, M. D. and Woodward, C., ACTA MATERIALIA, 58, 5547-5557 (2010). (DOI: 10.1016/j.actamat.2010.06.005) (abstract)

Mechanisms of Guinier-Preston zone hardening in the athermal limit, Singh, C. V. and Warner, D. H., ACTA MATERIALIA, 58, 5797-5805 (2010). (DOI: 10.1016/j.actamat.2010.06.055) (abstract)

Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation, Tao, Liu and Tian Xiao-Feng and Yu, Zhao and Tao, Gao, CHINESE PHYSICS B, 19, (2010). (DOI: ) (abstract)

Atomistic model of type-II twin boundary, Ostapovets, A., COMPUTATIONAL MATERIALS SCIENCE, 49, 882-887 (2010). (DOI: 10.1016/j.commatsci.2010.06.041) (abstract)

Dynamical properties of deeply undercooled and amorphous systems: Combined classical and ab initio molecular dynamics simulations approaches, Jakse, Noel and Pasturel, Alain, COMPUTATIONAL MATERIALS SCIENCE, 49, S272-S275 (2010). (DOI: 10.1016/j.commatsci.2010.03.022) (abstract)

A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics, Jha, Prateek K. and Sknepnek, Rastko and Guerrero-Garcia, Guillermo Ivan and de la Cruz, Monica Olvera, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 3058-3065 (2010). (DOI: 10.1021/ct100365c) (abstract)

Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton, Knight, Chris and Maupin, C. Mark and Izvekov, Sergei and Voth, Gregory A., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 3223-3232 (2010). (DOI: 10.1021/ct1004438) (abstract)

Thermo-mechanical behavior of nano aluminum particles with oxide layers during melting, Puri, Puneesh and Yang, Vigor, JOURNAL OF NANOPARTICLE RESEARCH, 12, 2989-3002 (2010). (DOI: 10.1007/s11051-010-9889-2) (abstract)

Effects of vacancies on interwall spacings of multi-walled carbon nanotubes, Ma, Ming-du and Liu, Jefferson Zhe and Wang, Li-feng and Shen, Lu-ming and Zheng, Quan-shui, JOURNAL OF ZHEJIANG UNIVERSITY-SCIENCE A, 11, 714-721 (2010). (DOI: 10.1631/jzus.A1000174) (abstract)

Atomistic comparison of volume-dependent melt properties from four models of aluminum, Becker, C. A. and Kramer, M. J., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/7/074001) (abstract)

Energetics and structure of < 0 0 1 > tilt grain boundaries in SiC, Wojdyr, Marcin and Khalil, Sarah and Liu, Yun and Szlufarska, Izabela, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/7/075009) (abstract)

Molecular Origin of Fast Water Transport in Carbon Nanotube Membranes: Superlubricity versus Curvature Dependent Friction, Falk, Kerstin and Sedlmeier, Felix and Joly, Laurent and Netz, Roland R. and Bocquet, Lyderic, NANO LETTERS, 10, 4067-4073 (2010). (DOI: 10.1021/nl1021046) (abstract)

Cascade-driven mixing at metal oxide interfaces, Valone, S. M. and Uberuaga, B. P. and Liu, X. -Y. and Jeon, B. and Chaudhry, A. and Gronbech-Jensen, N., NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 268, 3114-3116 (2010). (DOI: 10.1016/j.nimb.2010.05.066) (abstract)

A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols, Paluch, Andrew S. and Jayaraman, Saivenkataraman and Shah, Jindal K. and Maginn, Edward J., JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3478539) (abstract)

Polyelectrolyte Brushes: MD Simulation and SCF Theory, He, Su-zhen and Merlitz, Holger and Chen, Long and Sommer, Jens-Uwe and Wn, Chen-Xu, MACROMOLECULES, 43, 7845-7851 (2010). (DOI: 10.1021/ma101230v) (abstract)

Tuning the thermal conductivity of graphene nanoribbons by edge passivation and isotope engineering: A molecular dynamics study, Hu, Jiuning and Schiffli, Stephen and Vallabhaneni, Ajit and Ruan, Xiulin and Chen, Yong P., APPLIED PHYSICS LETTERS, 97, (2010). (DOI: 10.1063/1.3491267) (abstract)

Charge Ordering Induces a Smectic Phase in Oblate Ionic Liquid Crystals, Ganzenmueller, G. C. and Patey, G. N., PHYSICAL REVIEW LETTERS, 105, (2010). (DOI: 10.1103/PhysRevLett.105.137801) (abstract)

Molecular Dynamics Simulations of CO2 at an Ionic Liquid Interface: Adsorption, Ordering, and Interfacial Crossing, Perez-Blanco, Marcos E. and Maginn, Edward J., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 11827-11837 (2010). (DOI: 10.1021/jp103862v) (abstract)

Study of AFM-based nanometric cutting process using molecular dynamics, Zhu, Peng-zhe and Hu, Yuan-zhong and Ma, Tian-bao and Wang, Hui, APPLIED SURFACE SCIENCE, 256, 7160-7165 (2010). (DOI: 10.1016/j.apsusc.2010.05.044) (abstract)

Temperature and strain-rate dependent fracture strength of graphene, Zhao, H. and Aluru, N. R., JOURNAL OF APPLIED PHYSICS, 108, (2010). (DOI: 10.1063/1.3488620) (abstract)

The thermomutability of single-walled carbon nanotubes by constrained mechanical folding, Lin, Chuan and Wang, Hongtao and Yang, Wei, NANOTECHNOLOGY, 21, (2010). (DOI: 10.1088/0957-4484/21/36/365708) (abstract)

Molecular Origins of the Mechanical Behavior of Hybrid Glasses, Oliver, Mark S. and Dubois, Geraud and Sherwood, Mark and Gage, David M. and Dauskardt, Reinhold H., ADVANCED FUNCTIONAL MATERIALS, 20, 2884-2892 (2010). (DOI: 10.1002/adfm.201000558) (abstract)

Sponge Behaviors of Functionalized Few-Walled Carbon Nanotubes, Jeon, In-Yup and Il Choi, Ji and Lee, Seung Geol and Chae, Han Gi and Jang, Seung Soon and Kumar, Satish and Baek, Jong-Beom, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 14868-14875 (2010). (DOI: 10.1021/jp105918a) (abstract)

Mechanical Fatigue of Hybrid Glasses, Oliver, Mark S. and Dauskardt, Reinhold H., SMALL, 6, 1892-1896 (2010). (DOI: 10.1002/smll.201000667) (abstract)

Molecular dynamics simulation of self-assembly structure for AOK based reverse micelle in supercritical CO2, Wu, Bin and Yang, Xiaoning and Xu, Zhenqiu and Xu, Zhijun, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 367, 148-154 (2010). (DOI: 10.1016/j.colsurfa.2010.07.004) (abstract)

Splaying of Aliphatic Tails Plays a Central Role in Barrier Crossing During Liposome Fusion, Mirjanian, Dina and Dickey, Allison N. and Hoh, Jan H. and Woolf, Thomas B. and Stevens, Mark J., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 11061-11068 (2010). (DOI: 10.1021/jp1055182) (abstract)

Janssen effect and the stability of quasi-two-dimensional sandpiles, Ebrahimi, Fatemeh and Azizpour, Tahereh and Maleki, Hamed, PHYSICAL REVIEW E, 82, (2010). (DOI: 10.1103/PhysRevE.82.031302) (abstract)

ON THE SIMULATION OF UNIAXIAL, COMPRESSIVE BEHAVIOR OF AMORPHOUS, GLASSY POLYMERS WITH MOLECULAR DYNAMICS, Mahajan, Dhiraj K. and Basu, Sumit, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 2, 515-541 (2010). (DOI: 10.1142/S1758825110000639) (abstract)

Size and temperature effects on the fracture mechanisms of silicon nanowires: Molecular dynamics simulations, Kang, Keonwook and Cai, Wei, INTERNATIONAL JOURNAL OF PLASTICITY, 26, 1387-1401 (2010). (DOI: 10.1016/j.ijplas.2010.02.001) (abstract)

Coarse-graining atomistic dynamics of brittle fracture by finite element method, Deng, Qian and Xiong, Liming and Chen, Youping, INTERNATIONAL JOURNAL OF PLASTICITY, 26, 1402-1414 (2010). (DOI: 10.1016/j.ijplas.2010.04.007) (abstract)

Multiscale modeling of thermal conductivity of polymer/carbon nanocomposites, Clancy, T. C. and Frankland, S. J. V. and Hinkley, J. A. and Gates, T. S., INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 49, 1555-1560 (2010). (DOI: 10.1016/j.ijthermalsci.2010.05.007) (abstract)

ForceFit: A Code to Fit Classical Force Fields to Quantum Mechanical Potential Energy Surfaces, Waldher, Benjamin and Kuta, Jadwiga and Chen, Samuel and Henson, Neil and Clark, Aurora E., JOURNAL OF COMPUTATIONAL CHEMISTRY, 31, 2307-2316 (2010). (DOI: 10.1002/jcc.21523) (abstract)

A Nonequilibrium Molecular Dynamics Study of In-Plane Thermal Conductivity of Silicon Thin Films, Chang, Tai-Ming and Weng, Chien-Chou and Huang, Mei-Jiau, JOURNAL OF ELECTRONIC MATERIALS, 39, 1616-1620 (2010). (DOI: 10.1007/s11664-010-1263-8) (abstract)

Molecular Dynamics Simulation of Mechanical Properties of Single-Crystal Bismuth Telluride Nanowire, Tong, Y. and Yi, F. J. and Liu, L. S. and Zhang, Q. J., JOURNAL OF ELECTRONIC MATERIALS, 39, 1730-1734 (2010). (DOI: 10.1007/s11664-010-1204-6) (abstract)

GPU-accelerated molecular modeling coming of age, Stone, John E. and Hardy, David J. and Ufimtsev, Ivan S. and Schulten, Klaus, JOURNAL OF MOLECULAR GRAPHICS \& MODELLING, 29, 116-125 (2010). (DOI: 10.1016/j.jmgm.2010.06.010) (abstract)

Ab initio interionic potentials for UN by multiple lattice inversion, Chen, P. H. and Wang, X. L. and Lai, X. C. and Li, G. and Ao, B. Y. and Long, Y., JOURNAL OF NUCLEAR MATERIALS, 404, 6-8 (2010). (DOI: 10.1016/j.jnucmat.2010.06.017) (abstract)

Grain boundary sliding in irradiated stressed Fe-Ni bicrystals: a molecular dynamics study, Beamish, Eric and Campana, Carlos and Woo, Tom K., JOURNAL OF PHYSICS-CONDENSED MATTER, 22, (2010). (DOI: 10.1088/0953-8984/22/34/345006) (abstract)

Computing free energies of protein conformations from explicit solvent simulations, Zhuravlev, Pavel I. and Wu, Sangwook and Potoyan, Davit A. and Rubinstein, Michael and Papoian, Garegin A., METHODS, 52, 115-121 (2010). (DOI: 10.1016/j.ymeth.2010.05.003) (abstract)

Large-Scale Density Functional Theory Investigation of Failure Modes in ZnO Nanowires, Agrawal, Ravi and Paci, Jeffrey T. and Espinosa, Horacio D., NANO LETTERS, 10, 3432-3438 (2010). (DOI: 10.1021/nl1014926) (abstract)

Surface structures of oligoglycines: A molecular dynamics simulation, Gus'kova, O. A. and Khalatur, P. G. and Khokhlov, A. R. and Chinarev, A. A. and Tsygankova, S. V. and Bovin, N. V., RUSSIAN JOURNAL OF BIOORGANIC CHEMISTRY, 36, 574-580 (2010). (DOI: 10.1134/S1068162010050043) (abstract)

Molecular dynamics simulation of copper bicrystal response to shear loading, Dmitriev, A. I. and Nikonov, A. Yu. and Psakhie, S. G., TECHNICAL PHYSICS LETTERS, 36, 786-788 (2010). (DOI: 10.1134/S1063785010090038) (abstract)

Lattice Green's function for crystals containing a planar interface, Ghazisaeidi, M. and Trinkle, D. R., PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.064115) (abstract)

Quantum chemistry and molecular dynamics studies of the entropic elasticity of localized molecular kinks in polyisoprene chains, Hanson, David E. and Martin, Richard L., JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3475522) (abstract)

Molecular dynamics simulation of O-2 sticking on Pt(111) using the ab initio based ReaxFF reactive force field, Valentini, Paolo and Schwartzentruber, Thomas E. and Cozmuta, Ioana, JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3469810) (abstract)

Loading path effect on the mechanical behaviour and fivefold twinning of copper nanowires, Jiang, Shan and Zhang, Hongwu and Zheng, Yonggang and Chen, Zhen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 43, (2010). (DOI: 10.1088/0022-3727/43/33/335402) (abstract)

Amorphous Precursors in the Nucleation of Clathrate Hydrates, Jacobson, Liam C. and Hujo, Waldemar and Molinero, Valeria, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 11806-11811 (2010). (DOI: 10.1021/ja1051445) (abstract)

Brownian Dynamics Simulations on Self-Assembly Behavior of H-Shaped Copolymers and Terpolymers., Moultos, Othonas and Gergidis, Leonidas N. and Vlahos, Costas, MACROMOLECULES, 43, 6903-6911 (2010). (DOI: 10.1021/ma101138w) (abstract)

Carbon nanotube initiated formation of carbon nanoscrolls, Zhang, Zhao and Li, Teng, APPLIED PHYSICS LETTERS, 97, (2010). (DOI: 10.1063/1.3479050) (abstract)

Rotation-dependent epitaxial relations between graphene and the Si-terminated SiC substrate, Sorkin, V. and Zhang, Y. W., PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.085434) (abstract)

Molecular Dynamics of Ion Hydration in the Presence of Small Carboxylated Molecules and Implications for Calcification, Hamm, Laura M. and Wallace, Adam F. and Dove, Patricia M., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 10488-10495 (2010). (DOI: 10.1021/jp9108893) (abstract)

Molecular dynamic simulations of nanoindentation in aluminum thin film on silicon substrate, Peng, Ping and Liao, Guanglan and Shi, Tielin and Tang, Zirong and Gao, Yang, APPLIED SURFACE SCIENCE, 256, 6284-6290 (2010). (DOI: 10.1016/j.apsusc.2010.04.005) (abstract)

Design of polymer nanocomposites in solution by polymer functionalization, Anderson, J. A. and Sknepnek, R. and Travesset, A., PHYSICAL REVIEW E, 82, (2010). (DOI: 10.1103/PhysRevE.82.021803) (abstract)

Numerical study of stress tensors in Poiseuille flow of suspensions, Chatterjee, Athonu and Heine, David R., PHYSICAL REVIEW E, 82, (2010). (DOI: 10.1103/PhysRevE.82.021401) (abstract)

Electrolyte solution transport in electropolar nanotubes, Zhao, Jianbing and Culligan, Patricia J. and Qiao, Yu and Zhou, Qulan and Li, Yibing and Tak, Moonho and Park, Taehyo and Chen, Xi, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, (2010). (DOI: 10.1088/0953-8984/22/31/315301) (abstract)

Effect of the stress field of an edge dislocation on carbon diffusion in alpha-iron: Coupling molecular statics and atomistic kinetic Monte Carlo, Veiga, R. G. A. and Perez, M. and Becquart, C. S. and Domain, C. and Garruchet, S., PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.054103) (abstract)

Stress Relaxation in Entangled Polymer Melts, Hou, Ji-Xuan and Svaneborg, Carsten and Everaers, Ralf and Grest, Gary S., PHYSICAL REVIEW LETTERS, 105, (2010). (DOI: 10.1103/PhysRevLett.105.068301) (abstract)

Minimal Energy Packings and Collapse of Sticky Tangent Hard-Sphere Polymers, Hoy, Robert S. and O'Hern, Corey S., PHYSICAL REVIEW LETTERS, 105, (2010). (DOI: 10.1103/PhysRevLett.105.068001) (abstract)

Adhesion of Nanoparticles, Carrillo, Jan-Michael Y. and Raphael, Elie and Dobrynin, Andrey V., LANGMUIR, 26, 12973-12979 (2010). (DOI: 10.1021/la101977c) (abstract)

Spontaneous Curling of Graphene Sheets with Reconstructed Edges, Shenoy, Vivek B. and Reddy, Chilla Damodara and Zhang, Yong-Wei, ACS NANO, 4, 4840-4844 (2010). (DOI: 10.1021/nn100842k) (abstract)

Atomistic study of edge and screw < c plus a > dislocations in magnesium, Nogaret, T. and Curtin, W. A. and Yasi, J. A. and Hector, Jr., L. G. and Trinkle, D. R., ACTA MATERIALIA, 58, 4332-4343 (2010). (DOI: 10.1016/j.actamat.2010.04.022) (abstract)

Void initiation in fcc metals: Effect of loading orientation and nanocrystalline effects, Bringa, Eduardo M. and Traiviratana, Sirirat and Meyers, Marc A., ACTA MATERIALIA, 58, 4458-4477 (2010). (DOI: 10.1016/j.actamat.2010.04.043) (abstract)

A general inelastic internal state variable model for amorphous glassy polymers, Bouvard, J. L. and Ward, D. K. and Hossain, D. and Marin, E. B. and Bammann, D. J. and Horstemeyer, M. F., ACTA MECHANICA, 213, 71-96 (2010). (DOI: 10.1007/s00707-010-0349-y) (abstract)

Atomistic study of deposition process of Al thin film on Cu substrate, Cao, Yongzhi and Zhang, Junjie and Sun, Tao and Yan, Yongda and Yu, Fuli, APPLIED SURFACE SCIENCE, 256, 5993-5997 (2010). (DOI: 10.1016/j.apsusc.2010.03.107) (abstract)

A kinetic model of fracture of simple liquids, Kuksin, A. Yu. and Norman, G. E. and Pisarev, V. V. and Stegailov, V. V. and Yanilkin, A. V., HIGH TEMPERATURE, 48, 511-517 (2010). (DOI: 10.1134/S0018151X10040085) (abstract)

Asymmetry in structural and thermo-mechanical behavior of intermetallic NiAl nanowire under tensile/compressive loading: A molecular dynamics study, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, INTERMETALLICS, 18, 1565-1571 (2010). (DOI: 10.1016/j.intermet.2010.04.009) (abstract)

Molecular dynamics study of mechanical properties of bismuth telluride nanofilm, Tong, Yu and Yi, Fajun and Liu, Lisheng and Zhai, Pengcheng and Zhang, Qingjie, PHYSICA B-CONDENSED MATTER, 405, 3190-3194 (2010). (DOI: 10.1016/j.physb.2010.04.038) (abstract)

Influence of plastic deformation on fracture of an aluminum single crystal under shock-wave loading, Zhilyaev, P. A. and Kuksin, A. Yu. and Stegailov, V. V. and Yanilkin, A. V., PHYSICS OF THE SOLID STATE, 52, 1619-1624 (2010). (DOI: 10.1134/S1063783410080093) (abstract)

Molecular simulation of nanoparticle diffusion at fluid interfaces, Cheung, D. L., CHEMICAL PHYSICS LETTERS, 495, 55-59 (2010). (DOI: 10.1016/j.cplett.2010.06.074) (abstract)

Detailed Molecular Dynamics Simulations of a Model NaPSS in Water, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 9391-9399 (2010). (DOI: 10.1021/jp101978k) (abstract)

Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants Using Field Induced Droplet Ionization Mass Spectrometry, Kim, Hugh I. and Kim, Hyungjun and Shin, Young Shik and Beegle, Luther W. and Goddard, William A. and Heath, James R. and Kanik, Isik and Beauchamp, J. L., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 9496-9503 (2010). (DOI: 10.1021/jp102332g) (abstract)

Molecular Dynamics Study of the Behavior of Selected Nanoscale Building Blocks in a Gel-Phase Lipid Bilayer, Redmill, Patrick S. and McCabe, Clare, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 9165-9172 (2010). (DOI: 10.1021/jp1039942) (abstract)

Anisotropic atomic motion at undercooled crystal/melt interfaces, Chan, Wai-Lun and Averback, Robert S. and Ashkenazy, Yinon, PHYSICAL REVIEW B, 82, (2010). (DOI: 10.1103/PhysRevB.82.020201) (abstract)

Water filling of hydrophilic nanopores, de la Llave, Ezequiel and Molinero, Valeria and Scherlis, Damian A., JOURNAL OF CHEMICAL PHYSICS, 133, (2010). (DOI: 10.1063/1.3462964) (abstract)

Island shape controls magic-size effect for heteroepitaxial diffusion, Wu, Henry H. and Signor, A. W. and Trinkle, Dallas R., JOURNAL OF APPLIED PHYSICS, 108, (2010). (DOI: 10.1063/1.3455848) (abstract)

Shear rheology of extended nanoparticles, Petersen, Matt K. and Lane, J. Matthew D. and Grest, Gary S., PHYSICAL REVIEW E, 82, (2010). (DOI: 10.1103/PhysRevE.82.010201) (abstract)

Boundary Conditions at the Liquid-Liquid Interface in the Presence of Surfactants, Hu, Yangxu and Zhang, Xianren and Wang, Wenchuan, LANGMUIR, 26, 10693-10702 (2010). (DOI: 10.1021/la101025h) (abstract)

In silico assembly and nanomechanical characterization of carbon nanotube buckypaper, Cranford, Steven W. and Buehler, Markus J., NANOTECHNOLOGY, 21, (2010). (DOI: 10.1088/0957-4484/21/26/265706) (abstract)

A molecular simulation analysis of producing monatomic carbon chains by stretching ultranarrow graphene nanoribbons, Qi, Zenan and Zhao, Fengpeng and Zhou, Xiaozhou and Sun, Zehui and Park, Harold S. and Wu, Hengan, NANOTECHNOLOGY, 21, (2010). (DOI: 10.1088/0957-4484/21/26/265702) (abstract)

Geometry Controls Conformation of Graphene Sheets: Membranes, Ribbons, and Scrolls, Xu, Zhiping and Buehler, Markus J., ACS NANO, 4, 3869-3876 (2010). (DOI: 10.1021/nn100575k) (abstract)

lConstruction of metallic nanocrystalline samples by molecular dynamics simulation, Ma Wen and Zhu Wen-Jun and Zhang Ya-Lin and Chen Kai-Guo and Deng Xiao-Liang and Jing Fu-Qian, ACTA PHYSICA SINICA, 59, 4781-4787 (2010). (DOI: ) (abstract)

Cluster dynamics method for simulation of dynamic processes of continuum mechanics, Davydov, I. A. and Piskunov, V. N. and Veselov, R. A. and Voronin, B. L. and Demin, D. A. and Petrov, A. M. and Nevmerzhitskiy, N. V. and Sofronov, V. N., COMPUTATIONAL MATERIALS SCIENCE, 49, S32-S36 (2010). (DOI: 10.1016/j.commatsci.2010.02.043) (abstract)

Molecular dynamics investigation on the atomic-scale indentation and friction behaviors between diamond tips and copper substrate, Shen, Bin and Sun, Fanghong, DIAMOND AND RELATED MATERIALS, 19, 723-728 (2010). (DOI: 10.1016/j.diamond.2010.01.034) (abstract)

An investigation of the phonon properties of silicon nanowires, Huang, Mei-Jiau and Weng, Chieu-Chou and Chang, Tai-Ming, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 49, 1095-1102 (2010). (DOI: 10.1016/j.ijthermalsci.2010.02.002) (abstract)

First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies, Jaramillo-Botero, Andres and Blanco, Mario and Li, Youyong and McGuinness, Garrett and Goddard, III, William A., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 1238-1256 (2010). (DOI: 10.1166/jctn.2010.1477) (abstract)

Atomistic Simulations of Structure of Solvated Sulfonated Poly(ether ether ketone) Membranes and Their Comparisons to Nafion: I. Nanophase Segregation and Hydrophilic Domains, Mahajan, Chetan V. and Ganesan, Venkat, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 8357-8366 (2010). (DOI: 10.1021/jp104078h) (abstract)

Atomistic Simulations of Structure of Solvated Sulfonated Poly(ether ether ketone) Membranes and Their Comparisons to Nafion: II. Structure and Transport Properties of Water, Hydronium Ions, and Methanol, Mahajan, Chetan V. and Ganesan, Venkat, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 8367-8373 (2010). (DOI: 10.1021/jp1040794) (abstract)

Anisotropic Plasticity and Chain Orientation in Polymer Glasses, Ge, Ting and Robbins, Mark O., JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 48, 1473-1482 (2010). (DOI: 10.1002/polb.22015) (abstract)

Simulations of tensile failure in glassy polymers: effect of cross-link density, Panico, M. and Narayanan, S. and Brinson, L. C., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/5/055005) (abstract)

Structure, mechanical and thermodynamic stability of vacancy clusters in Cu, Peng, Qing and Zhang, Xu and Lu, Gang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/5/055009) (abstract)

Interaction of dislocations with incoherent interfaces in nanoscale FCC-BCC metallic bi-layers, Shao, S. and Medyanik, S. N., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/5/055010) (abstract)

Plastic deformation under high-rate loading: The multiscale approach, Krasnikov, V. S. and Kuksin, A. Yu. and Mayer, A. E. and Yanilkin, A. V., PHYSICS OF THE SOLID STATE, 52, 1386-1396 (2010). (DOI: 10.1134/S1063783410070115) (abstract)

A molecular dynamics simulation of (110) surface premelting in Ni, Song, H. and Fensin, S. J. and Asta, M. and Hoyt, J. J., SCRIPTA MATERIALIA, 63, 128-131 (2010). (DOI: 10.1016/j.scriptamat.2010.03.032) (abstract)

Molecular dynamics simulation on plasticity deformation mechanism and failure near void for magnesium alloy, Zeng Xiang-guo and Xu Shu-sheng and Chen Hua-yan and Li Ji-liang, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 20, S519-S522 (2010). (DOI: ) (abstract)

Ice crystallization in water's ``no-man's land'', Moore, Emily B. and Molineroa, Valeria, JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3451112) (abstract)

Inverse martensitic transformation in Zr nanowires, Li, Suzhi and Ding, Xiangdong and Li, Ju and Ren, Xiaobing and Sun, Jun and Ma, Evan and Lookman, Turab, PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.245433) (abstract)

Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations, Lin, Shiang-Tai and Maiti, Prabal K. and Goddard, III, William A., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 8191-8198 (2010). (DOI: 10.1021/jp103120q) (abstract)

Designed AB Copolymers as Efficient Stabilizers of Colloidal Particles, Perelstein, Oleg E. and Ivanov, Viktor A. and Moeller, Martin and Potemkin, Igor I., MACROMOLECULES, 43, 5442-5449 (2010). (DOI: 10.1021/ma100585g) (abstract)

Correlation between Dynamic Heterogeneity and Local Structure in a Room-Temperature Ionic Liquid: A Molecular Dynamics Study of bmimPF6, Sarangi, Soumya S. and Zhao, Wei and Mueller-Plathe, Florian and Balasubramanian, Sundaram, CHEMPHYSCHEM, 11, 2001-2010 (2010). (DOI: 10.1002/cphc.201000111) (abstract)

Precursor Film in Dynamic Wetting, Electrowetting, and Electro-Elasto-Capillarity, Yuan, Quanzi and Zhao, Ya-Pu, PHYSICAL REVIEW LETTERS, 104, (2010). (DOI: 10.1103/PhysRevLett.104.246101) (abstract)

Adsorption and diffusion of argon confined in ordered and disordered microporous carbons, Moore, Joshua D. and Palmer, Jeremy C. and Liu, Ying-Chun and Roussel, Thomas J. and Brennan, John K. and Gubbins, Keith E., APPLIED SURFACE SCIENCE, 256, 5131-5136 (2010). (DOI: 10.1016/j.apsusc.2009.12.071) (abstract)

A Many-Body Dissipative Particle Dynamics Study of Spontaneous Capillary Imbibition and Drainage, Chen, Chen and Gao, Chunning and Zhuang, Lin and Li, Xuefeng and Wu, Pingcang and Dong, Jinfeng and Lu, Juntao, LANGMUIR, 26, 9533-9538 (2010). (DOI: 10.1021/1a100105f) (abstract)

Electron-ion coupling effects on simulations of radiation damage in pyrochlore waste forms, Ismail, Ahmed E. and Greathouse, Jeffery A. and Crozier, Paul S. and Foiles, Stephen M., JOURNAL OF PHYSICS-CONDENSED MATTER, 22, (2010). (DOI: 10.1088/0953-8984/22/22/225405) (abstract)

Molecular dynamics study of the ordering of carbon in highly supersaturated alpha-Fe, Sinclair, C. W. and Perez, M. and Veiga, R. G. A. and Weck, A., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.224204) (abstract)

Capillary force induced structural deformation in liquid infiltrated elastic circular tubes, Yang, Y. and Gao, Y. F. and Sun, D. Y. and Asta, M. and Hoyt, J. J., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.241407) (abstract)

Spontaneous Asymmetry of Coated Spherical Nanoparticles in Solution and at Liquid-Vapor Interfaces, Lane, J. Matthew D. and Grest, Gary S., PHYSICAL REVIEW LETTERS, 104, (2010). (DOI: 10.1103/PhysRevLett.104.235501) (abstract)

Compressive pseudoelastic behavior in copper nanowires, Lee, Sangjin and Lee, Byeongyong and Cho, Maenghyo, PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.224103) (abstract)

A Methane-Water Model for Coarse-Grained Simulations of Solutions and Clathrate Hydrates, Jacobson, Liam C. and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 7302-7311 (2010). (DOI: 10.1021/jp1013576) (abstract)

Liquid-Vapor Oscillations of Water Nanoconfined between Hydrophobic Disks: Thermodynamics and Kinetics, Xu, Limei and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 7320-7328 (2010). (DOI: 10.1021/jp102443m) (abstract)

Effective Elasticity of a Flexible Filament Bound to a Deformable Cylindrical Surface, Saric, Andela and Pamies, Josep C. and Cacciuto, Angelo, PHYSICAL REVIEW LETTERS, 104, (2010). (DOI: 10.1103/PhysRevLett.104.226101) (abstract)

Unsteady Shear of Dense Assemblies of Cohesive Granular Materials under Constant Volume Conditions, Aarons, Lee R. and Sun, Jin and Sundaresan, Sankaran, INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 49, 5153-5165 (2010). (DOI: 10.1021/ie901187w) (abstract)

Reactive forcefield for simulating gold surfaces and nanoparticles, Keith, John A. and Fantauzzi, Donato and Jacob, Timo and van Duin, Adri C. T., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.235404) (abstract)

Investigation on sintering mechanism of nanoscale tungsten powder based on atomistic simulation, Moitra, Amitava and Kim, Sungho and Kim, Seong-Gon and Park, Seong Jin and German, Randall M. and Horstemeyer, Mark F., ACTA MATERIALIA, 58, 3939-3951 (2010). (DOI: 10.1016/j.actamat.2010.03.033) (abstract)

Molecular dynamics investigation of MgO-CaO-SiO2 liquids: Influence of pressure and composition on density and transport properties, Zhang, Liqun and Van Orman, James A. and Lacks, Daniel J., CHEMICAL GEOLOGY, 275, 50-57 (2010). (DOI: 10.1016/j.chemgeo.2010.04.012) (abstract)

On the atomistic mechanisms of grain boundary migration in 001 twist boundaries: Molecular dynamics simulations, Yan, Xinan and Zhang, Hao, COMPUTATIONAL MATERIALS SCIENCE, 48, 773-782 (2010). (DOI: 10.1016/j.commatsci.2010.03.029) (abstract)

Plasticity and dynamical heterogeneity in driven glassy materials, Tsamados, M., EUROPEAN PHYSICAL JOURNAL E, 32, 165-181 (2010). (DOI: 10.1140/epje/i2010-10609-0) (abstract)

Energetics of Pb heterostructures formation on the Cu (111) in the early stage of the deposition process, Lee, Eung-Kwan and Choi, Heechae and Lee, Soon-Gun and Chung, Yong-Chae, JOURNAL OF APPLIED PHYSICS, 107, (2010). (DOI: 10.1063/1.3445263) (abstract)

Atomistic Simulations on the Mechanical Behavior of Single-Crystalline Cu Nanowires Under Bending and Torsion Loads, Tian, Xia and Cui, Junzhi and Xiang, Meizhen, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 1194-1200 (2010). (DOI: 10.1166/jctn.2010.1472) (abstract)

Cones, Pringles, and Grain Boundary Landscapes in Graphene Topology, Liu, Yuanyue and Yakobson, Boris I., NANO LETTERS, 10, 2178-2183 (2010). (DOI: 10.1021/nl100988r) (abstract)

Carbon nanotube-textured sand for controlling bioavailability of contaminated sediments, Ma, Xingmao and Anand, Deepti and Zhang, Xianfeng and Tsige, Mesfin and Talapatra, Saikat, NANO RESEARCH, 3, 412-422 (2010). (DOI: 10.1007/s12274-010-1046-9) (abstract)

Electron-beam-assisted superplastic shaping of nanoscale amorphous silica, Zheng, Kun and Wang, Chengcai and Cheng, Yong-Qiang and Yue, Yonghai and Han, Xiaodong and Zhang, Ze and Shan, Zhiwei and Mao, Scott X. and Ye, Miaomiao and Yin, Yadong and Ma, Evan, NATURE COMMUNICATIONS, 1, (2010). (DOI: 10.1038/ncomms1021) (abstract)

Nanoscale Metal-Metal Contact Physics from Molecular Dynamics: The Strongest Contact Size, Kim, Hojin and Strachan, Alejandro, PHYSICAL REVIEW LETTERS, 104, (2010). (DOI: 10.1103/PhysRevLett.104.215504) (abstract)

Zwitterionic Lipid Assemblies: Molecular Dynamics Studies of Monolayers, Bilayers, and Vesicles Using a New Coarse Grain Force Field, Shinoda, Wataru and DeVane, Russell and Klein, Michael L., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6836-6849 (2010). (DOI: 10.1021/jp9107206) (abstract)

Molecular Simulation of Polyelectrolye Conformational Dynamics under an AC Electric Field, Liu, Hongjun and Zhu, Yingxi and Maginn, Edward, MACROMOLECULES, 43, 4805-4813 (2010). (DOI: 10.1021/ma100354f) (abstract)

Stress-Temperature Scaling for Steady-State Flow in Metallic Glasses, Guan, Pengfei and Chen, Mingwei and Egami, Takeshi, PHYSICAL REVIEW LETTERS, 104, (2010). (DOI: 10.1103/PhysRevLett.104.205701) (abstract)

Coarse-Grained Molecular Dynamics Simulations of DNA Condensation by Block Copolymer and Formation of Core-Corona Structures, Ziebarth, Jesse and Wang, Yongmei, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6225-6232 (2010). (DOI: 10.1021/jp908327q) (abstract)

Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental Data, DeVane, Russell and Klein, Michael L. and Chiu, Chi-cheng and Nielsen, Steven O. and Shinoda, Wataru and Moore, Preston B., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6386-6393 (2010). (DOI: 10.1021/jp9117369) (abstract)

Coarse-Grained Potential Models for Phenyl-Based Molecules: II. Application to Fullerenes, Chiu, Chi-cheng and DeVane, Russell and Klein, Michael L. and Shinoda, Wataru and Moore, Preston B. and Nielsen, Steven O., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6394-6400 (2010). (DOI: 10.1021/jp9117375) (abstract)

Role of Cation Symmetry in Intermolecular Structure and Dynamics of Room Temperature Ionic Liquids: Simulation Studies, Raju, S. G. and Balasubramanian, S., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6455-6463 (2010). (DOI: 10.1021/jp9120673) (abstract)

Dynamics of impinging nanoscale jets, Balasubramanian, Ganesh and Puri, Ishwar K. and Ragab, Saad A., CHEMICAL PHYSICS LETTERS, 491, 177-182 (2010). (DOI: 10.1016/j.cplett.2010.04.008) (abstract)

Nature of step-edge barriers for small organic molecules, Goose, Joseph E. and First, Eric L. and Clancy, Paulette, PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.205310) (abstract)

Study of defects in Pd thin films on Au(100) using molecular dynamics, Pereira, Z. S. and da Silva, E. Z., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.195417) (abstract)

Eigenstress model for surface stress of solids, Zhang, Tong-Yi and Wang, Zhi-Jia and Chan, Wing-Kin, PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.195427) (abstract)

Effect of particle shape and charge on bulk rheology of nanoparticle suspensions, Heine, David R. and Petersen, Matt K. and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3419071) (abstract)

Static properties of polymer melts in two dimensions, Meyer, H. and Wittmer, J. P. and Kreer, T. and Johner, A. and Baschnagel, J., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3429350) (abstract)

Rotational relaxation times of individual compounds within simulations of molecular asphalt models, Zhang, Liqun and Greenfield, Michael L., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3416913) (abstract)

Development of a Transferable Reactive Force Field for Cobalt, LaBrosse, Matthew R. and Johnson, J. Karl and van Duin, Adri C. T., JOURNAL OF PHYSICAL CHEMISTRY A, 114, 5855-5861 (2010). (DOI: 10.1021/jp911867r) (abstract)

A direct method to calculate thermal conductivity and its application in solid HMX, Long, Y. and Chen, J. and Liu, Y. G. and Nie, F. D. and Sun, J. S., JOURNAL OF PHYSICS-CONDENSED MATTER, 22, (2010). (DOI: 10.1088/0953-8984/22/18/185404) (abstract)

Mesoscale hydrodynamics via stochastic rotation dynamics: Comparison with Lennard-Jones fluid, Petersen, Matt K. and Lechman, Jeremy B. and Plimpton, Steven J. and Grest, Gary S. and in't Veld, Pieter J. and Schunk, P. R., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3419070) (abstract)

Coupled effects of size and uniaxial force on phase transitions in copper nanowires, Zhu, Jianwei and Shi, Daning and Zhao, Jijun and Wang, Baolin, NANOTECHNOLOGY, 21, (2010). (DOI: 10.1088/0957-4484/21/18/185703) (abstract)

Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study, Chen, Ting and Chidambaram, Mandan and Liu, Zhiping and Smit, Berend and Bell, Alexis T., JOURNAL OF PHYSICAL CHEMISTRY B, 114, 5790-5794 (2010). (DOI: 10.1021/jp911372j) (abstract)

Deformation micromechanisms of collagen fibrils under uniaxial tension, Tang, Yuye and Ballarini, Roberto and Buehler, Markus J. and Eppell, Steven J., JOURNAL OF THE ROYAL SOCIETY INTERFACE, 7, 839-850 (2010). (DOI: 10.1098/rsif.2009.0390) (abstract)

Reconfigurable Assemblies of Shape-Changing Nanorods, Nguyen, Trung Dac and Glotzer, Sharon C., ACS NANO, 4, 2585-2594 (2010). (DOI: 10.1021/nn901725b) (abstract)

Effects of grain size and grain boundaries on defect production in nanocrystalline 3C-SiC, Swaminathan, N. and Kamenski, Paul J. and Morgan, Dane and Szlufarska, Izabela, ACTA MATERIALIA, 58, 2843-2853 (2010). (DOI: 10.1016/j.actamat.2010.01.009) (abstract)

Molecular dynamics simulation of collective behaviour of Xe in UO2, Tian Xiao-Feng and Long Chong-Sheng and Zhu Zheng-He and Gao Tao, CHINESE PHYSICS B, 19, (2010). (DOI: 10.1088/1674-1056/19/5/057102) (abstract)

Effects of Surface Orientation and Temperature on Tensile Deformation of Gold Nanowires, Liu, Qunfeng and Shen, Shengping, CMC-COMPUTERS MATERIALS \& CONTINUA, 17, 59-75 (2010). (DOI: ) (abstract)

Distribution and Diffusion of Water in Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach, Lee, Seung Geol and Jang, Seung Soon and Kim, Jongman and Kim, Gene, IEEE TRANSACTIONS ON ADVANCED PACKAGING, 33, 333-339 (2010). (DOI: 10.1109/TADVP.2009.2033570) (abstract)

Molecular dynamics simulation of model room temperature ionic liquids with divalent anions, Raju, S. G. and Balasubramanian, S., INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL \& ANALYTICAL CHEMISTRY, 49, 721-726 (2010). (DOI: ) (abstract)

A COMPONENT-BASED FRAMEWORK FOR SMOOTHED PARTICLE HYDRODYNAMICS SIMULATIONS OF REACTIVE FLUID FLOW IN POROUS MEDIA, Palmer, Bruce and Gurumoorthi, Vidhya and Tartakovsky, Alexandre and Scheibe, Tim, INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 24, 228-239 (2010). (DOI: 10.1177/1094342009358415) (abstract)

Computational Screening of Biomolecular Adsorption and Self-Assembly on Nanoscale Surfaces, Heinz, Hendrik, JOURNAL OF COMPUTATIONAL CHEMISTRY, 31, 1564-1568 (2010). (DOI: 10.1002/jcc.21421) (abstract)

Examining the Origins of the Hydration Force Between Lipid Bilayers Using All-Atom Simulations, Gentilcore, Anastasia N. and Michaud-Agrawal, Naveen and Crozier, Paul S. and Stevens, Mark J. and Woolf, Thomas B., JOURNAL OF MEMBRANE BIOLOGY, 235, 1-15 (2010). (DOI: 10.1007/s00232-010-9249-2) (abstract)

High-Efficiency Mechanical Energy Storage and Retrieval Using Interfaces in Nanowires, Li, Suzhi and Ding, Xiangdong and Li, Ju and Ren, Xiaobing and Sun, Jun and Ma, Evan, NANO LETTERS, 10, 1774-1779 (2010). (DOI: 10.1021/nl100263p) (abstract)

Tuning the thermal conductivity of polymers with mechanical strains, Liu, Jun and Yang, Ronggui, PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.174122) (abstract)

A Framework for End-to-End Simulation of High-performance Computing Systems, Denzel, Wolfgang E. and Li, Jian and Walker, Peter and Jin, Yuho, SIMULATION-TRANSACTIONS OF THE SOCIETY FOR MODELING AND SIMULATION INTERNATIONAL, 86, 331-350 (2010). (DOI: 10.1177/0037549709340840) (abstract)

Molecular dynamic simulation of fission fragment induced thermal spikes in UO2: Sputtering and bubble re-solution, Huang, M. and Schwen, D. and Averback, R. S., JOURNAL OF NUCLEAR MATERIALS, 399, 175-180 (2010). (DOI: 10.1016/j.jnucmat.2010.01.015) (abstract)

Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system, de Oliveira, Alan Barros and Neves, Eduardo B. and Gavazzoni, Cristina and Paukowski, Juliana Z. and Netz, Paulo A. and Barbosa, Marcia C., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3386384) (abstract)

Recrystallization of picosecond laser-melted ZnO nanoparticles in a liquid: A molecular dynamics study, Hu, Ming and Poulikakos, Dimos and Grigoropoulos, Costas P. and Pan, Heng, JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3407438) (abstract)

The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials, Larini, Luca and Lu, Lanyuan and Voth, Gregory A., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3394863) (abstract)

Reply to Comment on "Entangled Polymer Melts: Relation between Plateau Modulus and Stress Autocorrelation Function", Lee, Won Bo and Halverson, Jonathan and Kremer, Kurt, MACROMOLECULES, 43, 3984-3985 (2010). (DOI: 10.1021/ma1004502) (abstract)

Main phase transition in lipid bilayers: Phase coexistence and line tension in a soft, solvent-free, coarse-grained model, Hoemberg, Martin and Mueller, Marcus, JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3369005) (abstract)

Heat capacities of both PMMA stereomers: Comparison between atomistic simulation and experimental data, Soldera, Armand and Metatla, Noureddine and Beaudoin, Alexandre and Said, Sylvere and Grohens, Yves, POLYMER, 51, 2106-2111 (2010). (DOI: 10.1016/j.polymer.2010.03.003) (abstract)

Anomalous heat conduction behavior in thin finite-size silicon nanowires, Yang, Xueming and To, Albert C. and Tian, Rong, NANOTECHNOLOGY, 21, (2010). (DOI: 10.1088/0957-4484/21/15/155704) (abstract)

Atomistic modeling of beta-Sn surface energies and adatom diffusivity, Sellers, Michael S. and Schultz, Andrew J. and Basaran, Cemal and Kofke, David A., APPLIED SURFACE SCIENCE, 256, 4402-4407 (2010). (DOI: 10.1016/j.apsusc.2010.02.038) (abstract)

Atom-by-atom simulations of chemical vapor deposition of nanoporous hydrogenated silicon nitride, Houska, J. and Klemberg-Sapieha, J. E. and Martinu, L., JOURNAL OF APPLIED PHYSICS, 107, (2010). (DOI: 10.1063/1.3371680) (abstract)

Superplasticity in intermetallic NiAl nanowires via atomistic simulations, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, MATERIALS LETTERS, 64, 879-881 (2010). (DOI: 10.1016/j.matlet.2010.01.050) (abstract)

Effects of twin and surface facet on strain-rate sensitivity of gold nanowires at different temperatures, Deng, Chuang and Sansoz, Frederic, PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.155430) (abstract)

Supported bimetallic Pt-Au nanoparticles: Structural features predicted by molecular dynamics simulations, Morrow, Brian H. and Striolo, Alberto, PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.155437) (abstract)

Molecular dynamics simulation of thermal boundary conductance between carbon nanotubes and SiO2, Ong, Zhun-Yong and Pop, Eric, PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.155408) (abstract)

Kinetics of Diblock Copolymer Micellization by Dissipative Particle Dynamics, Li, Zhenlong and Dormidontova, Elena E., MACROMOLECULES, 43, 3521-3531 (2010). (DOI: 10.1021/ma902860j) (abstract)

Coupled Navier-Stokes-Molecular dynamics simulations using a multi-physics flow simulation framework, Steijl, R. and Barakos, George N., INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS, 62, 1081-1106 (2010). (DOI: 10.1002/fld.2053) (abstract)

Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride, Liu, Zhiping and Chen, Ting and Bell, Alex and Smit, Berend, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 4572-4582 (2010). (DOI: 10.1021/jp911337f) (abstract)

Self-Assembly of Star-Polymer-Attached Nanospheres for Polymer Nanocomposites, Cheng, Lisheng and Cao, Dapeng, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 5732-5740 (2010). (DOI: 10.1021/jp908421q) (abstract)

Molecular Modeling of Matter: Impact and Prospects in Engineering, Gubbins, Keith E. and Moore, Joshua D., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 49, 3026-3046 (2010). (DOI: 10.1021/ie901909c) (abstract)

Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool, Maginn, E. J. and Elliott, J. R., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 49, 3059-3078 (2010). (DOI: 10.1021/ie901898k) (abstract)

Compression-induced transformation of aldehydes into polyethers: A first-principles molecular dynamics study, Mosey, Nicholas J., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3374410) (abstract)

Predicting Polymer Nanofiber Interactions via Molecular Simulations, Buell, Sezen and Rutledge, Gregory C. and Van Vliet, Krystyn J., ACS APPLIED MATERIALS \& INTERFACES, 2, 1164-1172 (2010). (DOI: 10.1021/am1000135) (abstract)

Hydrogen Bond Networks in Graphene Oxide Composite Paper: Structure and Mechanical Properties, Medhekar, Nikhil V. and Ramasubramaniam, Ashwin and Ruoff, Rodney S. and Shenoy, Vivek B., ACS NANO, 4, 2300-2306 (2010). (DOI: 10.1021/nn901934u) (abstract)

Role of substrate commensurability on non-reactive wetting kinetics of liquid metals, Benhassine, M. and Saiz, E. and Tomsia, A. P. and De Coninck, J., ACTA MATERIALIA, 58, 2068-2078 (2010). (DOI: 10.1016/j.actamat.2009.11.049) (abstract)

Plastic deformation of nanocrystalline aluminum at high temperatures and strain rate, Gerlich, A. P. and Yue, L. and Mendez, P. F. and Zhang, H., ACTA MATERIALIA, 58, 2176-2185 (2010). (DOI: 10.1016/j.actamat.2009.12.003) (abstract)

A closer look at the local responses of twin and grain boundaries in Cu to stress at the nanoscale with possible transition from the P-H to the inverse P-H relation, Yue, L. and Zhang, H. and Li, D. Y., ACTA MATERIALIA, 58, 2677-2684 (2010). (DOI: 10.1016/j.actamat.2009.12.054) (abstract)

Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics, Palmer, J. C. and Llobet, A. and Yeon, S. -H. and Fischer, J. E. and Shi, Y. and Gogotsi, Y. and Gubbins, K. E., CARBON, 48, 1116-1123 (2010). (DOI: 10.1016/j.carbon.2009.11.033) (abstract)

A Molecular Dynamics Study of Irradiation Induced Cascades in Iron Containing Hydrogen, Hayward, E. and Deo, C., CMC-COMPUTERS MATERIALS \& CONTINUA, 16, 101-116 (2010). (DOI: ) (abstract)

Multiscale Modeling of Crystalline Energetic Materials., Ojeda, O. U. and Cagin, T., CMC-COMPUTERS MATERIALS \& CONTINUA, 16, 127-173 (2010). (DOI: ) (abstract)

Bioinspired nanoporous silicon provides great toughness at great deformability, Garcia, Andre P. and Buehler, Markus J., COMPUTATIONAL MATERIALS SCIENCE, 48, 303-309 (2010). (DOI: 10.1016/j.commatsci.2010.01.011) (abstract)

Molecular dynamics study on thermo-mechanical properties of bismuth telluride bulk, Tong, Yu and Yi, Fajun and Liu, Lisheng and Zhai, Pengcheng and Zhang, Qingjie, COMPUTATIONAL MATERIALS SCIENCE, 48, 343-348 (2010). (DOI: 10.1016/j.commatsci.2010.01.019) (abstract)

Atomistic simulations of stress corrosion cracking, Arnoux, Patrick, CORROSION SCIENCE, 52, 1247-1257 (2010). (DOI: 10.1016/j.corsci.2009.12.024) (abstract)

Single and multi-step phase transformation in CuZr nanowire under compressive/tensile loading, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, INTERMETALLICS, 18, 679-687 (2010). (DOI: 10.1016/j.intermet.2009.11.006) (abstract)

Formation of parallel (111) twin boundaries in silicon growth from the melt explained by molecular dynamics simulations, Pohl, Johan and Mueller, Michael and Seidl, Albrecht and Albe, Karsten, JOURNAL OF CRYSTAL GROWTH, 312, 1411-1415 (2010). (DOI: 10.1016/j.jcrysgro.2009.09.043) (abstract)

Dislocation-interface interaction in nanoscale fcc metallic bilayers, Shao, Shuai and Medyanik, Sergey N., MECHANICS RESEARCH COMMUNICATIONS, 37, 315-319 (2010). (DOI: 10.1016/j.mechrescom.2010.03.007) (abstract)

Effects of temperature and tilt angle on the grain boundary structure in silicon oxide: Molecular dynamics study, Kim, Sae-Jin and Choi, Jung-Hae and Lee, Seung-Cheol and Park, Chan, METALS AND MATERIALS INTERNATIONAL, 16, 163-169 (2010). (DOI: 10.1007/s12540-010-0402-3) (abstract)

The crucial role of chemical detail for slip-boundary conditions: molecular dynamics simulations of linear oligomers between sliding aluminum surfaces, Kong, Ling-Ti and Denniston, Colin and Mueser, Martin H., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/3/034004) (abstract)

Nanotribology of water confined between hydrophilic alkylsilane self-assembled monolayers, Lorenz, Christian D. and Chandross, Michael and Lane, J. Matthew D. and Grest, Gary S., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/3/034005) (abstract)

Force-matched embedded-atom method potential for niobium, Fellinger, Michael R. and Park, Hyoungki and Wilkins, John W., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.144119) (abstract)

Coupling between chemical and dynamic heterogeneities in a multicomponent bulk metallic glass, Fujita, T. and Guan, P. F. and Sheng, H. W. and Inoue, A. and Sakurai, T. and Chen, M. W., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.140204) (abstract)

Atomic transformation pathways from terahertz radiation generated by shock-induced phase transformations, Reed, Evan J., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.144123) (abstract)

beta-Sn grain-boundary structure and self-diffusivity via molecular dynamics simulations, Sellers, Michael S. and Schultz, Andrew J. and Basaran, Cemal and Kofke, David A., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.134111) (abstract)

Atomistic simulations of nanoindentation in the presence of vacancies, Njeim, E. K. and Bahr, D. F., SCRIPTA MATERIALIA, 62, 598-601 (2010). (DOI: 10.1016/j.scriptamat.2010.01.006) (abstract)

Compressibility of Thin Film Lubricants Characterized Using Atomistic Simulation, Martini, Ashlie and Vadakkepatt, Ajay, TRIBOLOGY LETTERS, 38, 33-38 (2010). (DOI: 10.1007/s11249-009-9568-6) (abstract)

The anisotropy of shock-induced melting of Pt observed in molecular dynamics simulations, Liu, Zhong-Li and Yang, Jie-Hui and Zhao, Zhi-Guo and Cai, Ling-Cang and Jing, Fu-Qian, PHYSICS LETTERS A, 374, 1579-1584 (2010). (DOI: 10.1016/j.physleta.2010.01.063) (abstract)

The anomalously high melting temperature of bilayer ice, Kastelowitz, Noah and Johnston, Jessica C. and Molinero, Valeria, JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3368793) (abstract)

Liquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation, Amat, Miguel A. and Rutledge, Gregory C., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3356219) (abstract)

Micellization behavior of coarse grained surfactant models, Sanders, Samantha A. and Panagiotopoulos, Athanassios Z., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3358354) (abstract)

Mechanical properties of methyl functionalized graphene: a molecular dynamics study, Pei, Qing-Xiang and Zhang, Yong-Wei and Shenoy, Vivek B., NANOTECHNOLOGY, 21, (2010). (DOI: 10.1088/0957-4484/21/11/115709) (abstract)

Effects of Structure, Temperature, and Strain Rate on Mechanical Properties of SiGe Nanotubes, Liu, Xin and Cao, Dapeng and Yu, Aiping, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 4309-4316 (2010). (DOI: 10.1021/jp910423k) (abstract)

Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading, Cawkwell, M. J. and Ramos, K. J. and Hooks, D. E. and Sewell, Thomas D., JOURNAL OF APPLIED PHYSICS, 107, (2010). (DOI: 10.1063/1.3305630) (abstract)

Cluster Formation by Charged Nanoparticles on a Surface in Aqueous Solution, Zhang, Dongsheng and Gonzalez-Mozuelos, Pedro and de la Cruz, Monica Olvera, JOURNAL OF PHYSICAL CHEMISTRY C, 114, 3754-3762 (2010). (DOI: 10.1021/jp9085238) (abstract)

Effect of the Electrostatic Interactions on Stretching of Semiflexible and Biological Polyelectrolytes, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., MACROMOLECULES, 43, 2589-2604 (2010). (DOI: 10.1021/ma902304x) (abstract)

Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone), Komarov, P. V. and Veselov, I. N. and Chu, P. P. and Khalatur, P. G. and Khokhlov, A. R., CHEMICAL PHYSICS LETTERS, 487, 291-296 (2010). (DOI: 10.1016/j.cplett.2010.01.049) (abstract)

Towards the design of new and improved drilling fluid additives using molecular dynamics simulations, Anderson, Richard L. and Greenwell, H. Christopher and Suter, James L. and Jarvis, Rebecca M. and Coveney, Peter V., ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS, 82, 43-60 (2010). (DOI: ) (abstract)

A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene, Pei, Q. X. and Zhang, Y. W. and Shenoy, V. B., CARBON, 48, 898-904 (2010). (DOI: 10.1016/j.carbon.2009.11.014) (abstract)

Molecular Dynamics Simulations of Thermal Properties of Solid Uranium Dioxide, Li Jiu-Kai and Tian Xiao-Feng, CHINESE PHYSICS LETTERS, 27, (2010). (DOI: 10.1088/0256-307X/27/3/036501) (abstract)

MD simulations of molybdenum disulphide (MoS2): Force-field parameterization and thermal transport behavior, Varshney, Vikas and Patnaik, Soumya S. and Muratore, Chris and Roy, Ajit K. and Voevodin, Andrey A. and Farmer, Barry L., COMPUTATIONAL MATERIALS SCIENCE, 48, 101-108 (2010). (DOI: 10.1016/j.commatsci.2009.12.009) (abstract)

NANOSCALE VOID GROWTH IN MAGNESIUM: A MOLECULAR DYNAMICS STUDY, Groh, Sebastien and Marin, Esteban B. and Horstemeyer, M. F., INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 2, 191-205 (2010). (DOI: 10.1142/S1758825110000421) (abstract)

Dynamic fracture kinetics, influence of temperature and microstructure in the atomistic model of aluminum, Kuksin, Alexey and Norman, Genri and Stegailov, Vladimir and Yanilkin, Alexey and Zhilyaev, Petr, INTERNATIONAL JOURNAL OF FRACTURE, 162, 127-136 (2010). (DOI: 10.1007/s10704-009-9424-6) (abstract)

Formation of Interconnected Aggregates in Aqueous Dicationic Ionic Liquid Solutions, Bhargava, B. L. and Klein, Michael L., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 873-879 (2010). (DOI: 10.1021/ct900674t) (abstract)

Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics, Liwo, Adam and Oldziej, Stanislaw and Czaplewski, Cezary and Kleinerman, Dana S. and Blood, Philip and Scheraga, Harold A., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 890-909 (2010). (DOI: 10.1021/ct9004068) (abstract)

Plastic deformation of nanocrystalline copper-antimony alloys, Rajgarhia, Rahul K. and Spearot, Douglas E. and Saxena, Ashok, JOURNAL OF MATERIALS RESEARCH, 25, 411-421 (2010). (DOI: 10.1557/JMR.2010.0072) (abstract)

Thermomechanical properties dependence on chain length in bulk polyethylene: Coarse-grained molecular dynamics simulations, Zhao, Junhua and Nagao, Shijo and Zhang, Zhiliang, JOURNAL OF MATERIALS RESEARCH, 25, 537-544 (2010). (DOI: 10.1557/JMR.2010.0061) (abstract)

Elastic Behavior of Spherical Nanodroplets in Head-on Collisions, Kim, Sangrak, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 56, 969-972 (2010). (DOI: 10.3938/jkps.56.969) (abstract)

A single degree of freedom `lollipop' model for carbon nanotube bundle formation, Cranford, Steven and Yao, Haimin and Ortiz, Christine and Buehler, Markus J., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 58, 409-427 (2010). (DOI: 10.1016/j.jmps.2009.11.002) (abstract)

Plastic deformation in bi-metal multilayer nanowires, Ma, Fei and Song, Zhong-Xiao and Li, Yan-Huai and Xu, Ke-Wei, MICROELECTRONIC ENGINEERING, 87, 426-429 (2010). (DOI: 10.1016/j.mee.2009.06.010) (abstract)

A slip model for micro/nano gas flows induced by body forces, To, Q. D. and Bercegeay, C. and Lauriat, G. and Leonard, C. and Bonnet, G., MICROFLUIDICS AND NANOFLUIDICS, 8, 417-422 (2010). (DOI: 10.1007/s10404-009-0532-4) (abstract)

Investigations into the applicability of rubber elastic analogy to hardening in glassy polymers, Mahajan, Dhiraj K. and Basu, Sumit, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/2/025001) (abstract)

Dislocation detection algorithm for atomistic simulations, Stukowski, Alexander and Albe, Karsten, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/2/025016) (abstract)

A Molecular Simulation Probing of Structure and Interaction for Supramolecular Sodium Dodecyl Sulfate/Single-Wall Carbon Nanotube Assemblies, Xu, Zhijun and Yang, Xiaoning and Yang, Zhen, NANO LETTERS, 10, 985-991 (2010). (DOI: 10.1021/nl9041005) (abstract)

Efficient non-reflecting boundary condition constructed via optimization of damped layers, Jones, Reese E. and Kimmer, Christopher J., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.094301) (abstract)

Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations, Kimminau, Giles and Erhart, Paul and Bringa, Eduardo M. and Remington, Bruce and Wark, Justin S., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.092102) (abstract)

Analytical model and molecular dynamics simulations of the size dependence of flow stress in amorphous intermetallic nanowires at temperatures near the glass transition, Wei, Yujie and Bower, Allan F. and Gao, Huajian, PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.125402) (abstract)

Structural disjoining potential for grain-boundary premelting and grain coalescence from molecular-dynamics simulations, Fensin, Saryu J. and Olmsted, David and Buta, Dorel and Asta, Mark and Karma, Alain and Hoyt, J. J., PHYSICAL REVIEW E, 81, (2010). (DOI: 10.1103/PhysRevE.81.031601) (abstract)

Temperature control in molecular dynamic simulations of non-equilibrium processes, Toton, Dawid and Lorenz, Christian D. and Rompotis, Nikolaos and Martsinovich, Natalia and Kantorovich, Lev, JOURNAL OF PHYSICS-CONDENSED MATTER, 22, (2010). (DOI: 10.1088/0953-8984/22/7/074205) (abstract)

Interfacial Reactions of Ozone with Surfactant Protein B in a Model Lung Surfactant System, Kim, Hugh I. and Kim, Hyungjun and Shin, Young Shik and Beegle, Luther W. and Jang, Seung Soon and Neidholdt, Evan L. and Goddard, William A. and Heath, James R. and Kanik, Isik and Beauchamp, J. L., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 2254-2263 (2010). (DOI: 10.1021/ja908477w) (abstract)

Cleavage Energy of Alkylammonium-Modified Montmorillonite and Relation to Exfoliation in Nanocomposites: Influence of Cation Density, Head Group Structure, and Chain Length, Fu, Yao-Tsung and Heinz, Hendrik, CHEMISTRY OF MATERIALS, 22, 1595-1605 (2010). (DOI: 10.1021/cm902784r) (abstract)

The strength of single crystal copper under uniaxial shock compression at 100 GPa, Murphy, W. J. and Higginbotham, A. and Kimminau, G. and Barbrel, B. and Bringa, E. M. and Hawreliak, J. and Kodama, R. and Koenig, M. and McBarron, W. and Meyers, M. A. and Nagler, B. and Ozaki, N. and Park, N. and Remington, B. and Rothman, S. and Vinko, S. M. and Whitcher, T. and Wark, J. S., JOURNAL OF PHYSICS-CONDENSED MATTER, 22, (2010). (DOI: 10.1088/0953-8984/22/6/065404) (abstract)

Complexation of a Linear Polyelectrolyte with a Charged Dendrimer: Polyelectrolyte Stiffness Effects, Tian, Wen-de and Na, Yu-qiang, MACROMOLECULES, 43, 1575-1582 (2010). (DOI: 10.1021/ma901988m) (abstract)

Fluctuations of Water near Extended Hydrophobic and Hydrophilic Surfaces, Patel, Amish J. and Varilly, Patrick and Chandler, David, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 1632-1637 (2010). (DOI: 10.1021/jp909048f) (abstract)

Dynamics and diffusive-conformational coupling in polymer bulk samples and surfaces: a molecular dynamics study, Vree, C. and Mayr, S. G., NEW JOURNAL OF PHYSICS, 12, (2010). (DOI: 10.1088/1367-2630/12/2/023001) (abstract)

Modeling of Thermal Transport in Pillared-Graphene Architectures, Varshney, Vikas and Patnaik, Soumya S. and Roy, Ajit K. and Froudakis, George and Farmer, Barry L., ACS NANO, 4, 1153-1161 (2010). (DOI: 10.1021/nn901341r) (abstract)

Atomistic modeling of interfaces and their impact on microstructure and properties, Mishin, Y. and Asta, M. and Li, Ju, ACTA MATERIALIA, 58, 1117-1151 (2010). (DOI: 10.1016/j.actamat.2009.10.049) (abstract)

Propagation of shockwave in nanocrystalline copper: Molecular dynamics simulation, Chen Kai-Guo and Zhu Wen-Jun and Ma Wen and Deng Xiao-Liang and He Hong-Liang and Jing Fu-Qian, ACTA PHYSICA SINICA, 59, 1225-1232 (2010). (DOI: ) (abstract)

Molecular Dynamics Study of Dynamic Responses of Glassy Silica under Shock Impact, Shen, Luming, CMC-COMPUTERS MATERIALS \& CONTINUA, 15, 241-259 (2010). (DOI: ) (abstract)

SPEC MPI2007-an application benchmark suite for parallel systems using MPI, Mueller, Matthias S. and van Waveren, Matthiis and Lieberman, Ron and Whitney, Brian and Saito, Hideki and Kumaran, Kalyan and Baron, John and Brantley, William C. and Parrott, Chris and Elken, Tom and Feng, Huiyu and Ponder, Carl, CONCURRENCY AND COMPUTATION-PRACTICE \& EXPERIENCE, 22, 191-205 (2010). (DOI: 10.1002/cpe.1535) (abstract)

Clay swelling - A challenge in the oilfield, Anderson, R. L. and Ratcliffe, I. and Greenwell, H. C. and Williams, P. A. and Cliffe, S. and Coveney, P. V., EARTH-SCIENCE REVIEWS, 98, 201-216 (2010). (DOI: 10.1016/j.earscirev.2009.11.003) (abstract)

Coarse-Grained Computer Simulations of Polymer/Fullerene Bulk Heterojunctions for Organic Photovoltaic Applications, Huang, David M. and Faller, Roland and Do, Khanh and Moule, Adam J., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 526-537 (2010). (DOI: 10.1021/ct900496t) (abstract)

Confined Liquid Flow in Nanotube: A Numerical Study and Implications for Energy Absorption, Zhao, Jianbing and Qiao, Yu and Culligan, Patricia J. and Chen, Xi, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 379-387 (2010). (DOI: 10.1166/jctn.2010.1369) (abstract)

Silicon nanotubes with distinct bond lengths, Lee, Richard K. F. and Cox, Barry J. and Hill, James M., JOURNAL OF MATHEMATICAL CHEMISTRY, 47, 569-589 (2010). (DOI: 10.1007/s10910-009-9586-5) (abstract)

Consideration of mechanical properties of single-walled carbon nanotubes under various loading conditions, Ranjbartoreh, Ali Reza and Wang, Guoxiu, JOURNAL OF NANOPARTICLE RESEARCH, 12, 537-543 (2010). (DOI: 10.1007/s11051-009-9808-6) (abstract)

Deformation mechanisms and pseudoelastic behaviors in trilayer composite metal nanowires, Abdolrahim, N. and Mastorakos, I. N. and Zbib, H. M., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.054117) (abstract)

First-principles and classical molecular dynamics simulation of shocked polymers, Mattsson, Thomas R. and Lane, J. Matthew D. and Cochrane, Kyle R. and Desjarlais, Michael P. and Thompson, Aidan P. and Pierce, Flint and Grest, Gary S., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.054103) (abstract)

Partial-epitaxial morphology of graphene nanoribbon on the Si-terminated SiC(0001) surfaces, Sorkin, V. and Zhang, Y. W., PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.085435) (abstract)

Molecular dynamic investigation of mechanical properties of armchair and zigzag double-walled carbon nanotubes under various loading conditions, Ranjbartoreh, Ali Reza and Wang, Guoxiu, PHYSICS LETTERS A, 374, 969-974 (2010). (DOI: 10.1016/j.physleta.2009.12.013) (abstract)

A systematically coarse-grained model for DNA and its predictions for persistence length, stacking, twist, and chirality, Morriss-Andrews, Alex and Rottler, Joerg and Plotkin, Steven S., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3269994) (abstract)

Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts, Jayaraman, Saivenkataraman and Thompson, Aidan P. and von Lilienfeld, O. Anatole and Maginn, Edward J., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 49, 559-571 (2010). (DOI: 10.1021/ie9007216) (abstract)

The interaction between electrolyte and surfaces decorated with charged groups: A molecular dynamics simulation study, Calero, Carles and Faraudo, Jordi, JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3289726) (abstract)

Phase behavior of repulsive polymer-tethered colloids, Bozorgui, Behnaz and Sen, Maya and Miller, William L. and Pamies, Josep C. and Cacciuto, Angelo, JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3273415) (abstract)

Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics, Tenney, Craig M. and Maginn, Edward J., JOURNAL OF CHEMICAL PHYSICS, 132, (2010). (DOI: 10.1063/1.3276454) (abstract)

A molecular dynamics study of deformation induced phase transformations at fault bands, Sinclair, C. W., 15TH INTERNATIONAL CONFERENCE ON THE STRENGTH OF MATERIALS (ICSMA-15), 240, (2010). (DOI: 10.1088/1742-6596/240/1/012105) (abstract)

Multi-scale Simulations of Partially Unzipped CNT Hetero-junction Tunneling Field Effect Transistor, Leem, Larkhoon and Srivastava, Ashutosh and Li, Shuang and Magyari-Koepe, Blanka and Iannaccone, Giuseppe and Harris, James S. and Fiori, Gianluca, 2010 INTERNATIONAL ELECTRON DEVICES MEETING - TECHNICAL DIGEST, , (2010). (DOI: ) (abstract)

Atomistic Simulations of Heat Transfer at Carbon Nanotube/Si Interfaces, Cao, Ajing and Qu, Jianmin and Yao, Matthew, 2010 PROCEEDINGS 60TH ELECTRONIC COMPONENTS AND TECHNOLOGY CONFERENCE (ECTC), , 417-420 (2010). (DOI: 10.1109/ECTC.2010.5490940) (abstract)

Phonon Relaxation Times of Germanium Determined by Molecular Dynamics at 1000 K, Goicochea, Javier V. and Michel, Bruno, 26TH ANNUAL IEEE SEMICONDUCTOR THERMAL MEASUREMENT AND MANAGEMENT SYMPOSIUM, PROCEEDINGS 2010, , 278-282 (2010). (DOI: 10.1109/STHERM.2010.5444279) (abstract)

An atomistic study of dislocation-solute interaction in Mg-Al alloys, Shen, Luming and Proust, Gwenaelle and Ranzi, Gianluca, 9TH WORLD CONGRESS ON COMPUTATIONAL MECHANICS AND 4TH ASIAN PACIFIC CONGRESS ON COMPUTATIONAL MECHANICS, 10, (2010). (DOI: 10.1088/1757-899X/10/1/012177) (abstract)

A molecular dynamics study of void interaction in copper, Xu, S. Z. and Hao, Z. M. and Wan, Q., 9TH WORLD CONGRESS ON COMPUTATIONAL MECHANICS AND 4TH ASIAN PACIFIC CONGRESS ON COMPUTATIONAL MECHANICS, 10, (2010). (DOI: 10.1088/1757-899X/10/1/012175) (abstract)

Simulation of the honeycomb construction process, Zhang Yuanzhang, 9TH WORLD CONGRESS ON COMPUTATIONAL MECHANICS AND 4TH ASIAN PACIFIC CONGRESS ON COMPUTATIONAL MECHANICS, 10, (2010). (DOI: 10.1088/1757-899X/10/1/012143) (abstract)

Lattice dynamical finite-element method, Liu, Xiaohui and Gu, Jianfeng and Shen, Yao and Li, Ju and Chen, Changfeng, ACTA MATERIALIA, 58, 510-523 (2010). (DOI: 10.1016/j.actamat.2009.09.029) (abstract)

Structural properties of materials created through freeze casting, Barr, Stephen A. and Luijten, Erik, ACTA MATERIALIA, 58, 709-715 (2010). (DOI: 10.1016/j.actamat.2009.09.050) (abstract)

Parallel discrete element simulation of poly-dispersed granular material, Kacianauskas, Rimantas and Maknickas, Algirdas and Kaceniauskas, Arnas and Markauskas, Darius and Balevicius, Robertas, ADVANCES IN ENGINEERING SOFTWARE, 41, 52-63 (2010). (DOI: 10.1016/j.advengsoft.2008.12.004) (abstract)

Molecular Dynamics Simulation on Crack Propagation for Magnesium, Xu, Shusheng and Zeng, Xiangguo and Chen, Huayan, ADVANCES IN FRACTURE AND DAMAGE MECHANICS VIII, 417-418, 21-24 (2010). (DOI: ) (abstract)

Characterization of Complex Engineering Silicones by H-1 Multiple Quantum NMR and Large Scale Molecular Dynamics Simulations, Maxwell, Robert S. and Gee, Richard H. and Baumann, Theodore and Lacevic, Naida and Herberg, Julie L. and Chinn, Sarah C., ADVANCES IN SILICONES AND SILICONE-MODIFIED MATERIALS, 1051, 75-84 (2010). (DOI: 10.1021/bk-2010-1051.ch007) (abstract)

ATOMIC INVESTIGATION OF THERMAL STABILITY OF NANOSIZED CERIA PARTICLES ON METAL OXIDE SURFACES, Jiang W and Wong M and Rammohan A R and Jiang Y and Williams J L, ADVANCES IN SINTERING SCIENCE AND TECHNOLOGY, 209, 401-414 (2010). (DOI: ) (abstract)

Node Placement Method by Bubble Simulation and Its Application, Liu, Ying and Nie, Yufeng and Zhang, Weiwei and Wang, Lei, CMES-COMPUTER MODELING IN ENGINEERING \& SCIENCES, 55, 89-109 (2010). (DOI: ) (abstract)

Collaborative software infrastructure for adaptive multiple model simulation, Delalondre, Fabien and Smith, Cameron and Shephard, Mark S., COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 199, 1352-1370 (2010). (DOI: 10.1016/j.cma.2010.01.011) (abstract)

A flexible high-performance Lattice Boltzmann GPU code for the simulations of fluid flows in complex geometries, Bernaschi, Massimo and Fatica, Massimiliano and Melchionna, Simone and Succi, Sauro and Kaxiras, Efthimios, CONCURRENCY AND COMPUTATION-PRACTICE \& EXPERIENCE, 22, 1-14 (2010). (DOI: 10.1002/cpe.1466) (abstract)

The influence of molecular-scale roughness on the surface spreading of an aqueous nanodrop, Daub, Christopher D. and Wang, Jihang and Kudesia, Shobhit and Bratko, Dusan and Luzar, Alenka, FARADAY DISCUSSIONS, 146, 67-77 (2010). (DOI: 10.1039/b927061m) (abstract)

Interfacial thermodynamics of confined water near molecularly rough surfaces, Mittal, Jeetain and Hummer, Gerhard, FARADAY DISCUSSIONS, 146, 341-352 (2010). (DOI: 10.1039/b925913a) (abstract)

A molecular level simulation of a twisted nematic cell, Ricci, Matteo and Mazzeo, Marco and Berardi, Roberto and Pasini, Paolo and Zannoni, Claudio, FARADAY DISCUSSIONS, 144, 171-185 (2010). (DOI: 10.1039/b901784d) (abstract)

Micromechanics of Soft Particle Glasses, Bonnecaze, Roger T. and Cloitre, Michel, HIGH SOLID DISPERSIONS, 236, 117-161 (2010). (DOI: 10.1007/12\_2010\_90) (abstract)

Failure mechanisms and electromechanical coupling in semiconducting nanowires, Espinosa, H. D. and Agrawal, R. and Peng, B. and Bernal, R. A., ICEM 14: 14TH INTERNATIONAL CONFERENCE ON EXPERIMENTAL MECHANICS, VOL 6, 6, (2010). (DOI: 10.1051/epjconf/20100640010) (abstract)

MOLECULAR DYNAMICS STUDY OF TEMPERATURE EFFECTS ON ELECTROKINETIC TRANSPORT IN SI NANOCHANNEL, Jelinek, Bohumir and Felicelli, Sergio D. and Mlakar, Paul F. and Peters, John F., IMECE 2009: PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, VOL 9, PTS A-C, , 1511-1515 (2010). (DOI: ) (abstract)

Strain-Induced Wurtzite to h-BN Phase Transformation in Zinc Oxide Nanorods, Lee, Eung-Kwan and Chung, Yong-Chae, INEC: 2010 3RD INTERNATIONAL NANOELECTRONICS CONFERENCE, VOLS 1 AND 2, , 1022-1023 (2010). (DOI: ) (abstract)

CALIBRATION OF NANOCRYSTAL GRAIN BOUNDARY MODEL BASED ON POLYCRYSTAL PLASTICITY USING MOLECULAR DYNAMICS SIMULATIONS, Lee, Sangmin and Sundararaghavan, Veera, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 8, 509-522 (2010). (DOI: ) (abstract)

Nanoscale modelling of mechanical properties of asphalt-aggregate interface under tensile loading, Lu, Yang and Wang, Linbing, INTERNATIONAL JOURNAL OF PAVEMENT ENGINEERING, 11, 393-401 (2010). (DOI: 10.1080/10298436.2010.488733) (abstract)

A MOLECULAR DYNAMICS STUDY OF THERMAL CONDUCTIVITY IN NANOCOMPOSITES VIA THE PHONON WAVE PACKET METHOD, Tian, Zhiting and Kim, Sang and Sun, Ying and White, Bruce, IPACK 2009: PROCEEDINGS OF THE ASME INTERPACK CONFERENCE 2009, VOL 1, , 607-615 (2010). (DOI: ) (abstract)

MOLECULAR DYNAMICS SIMULATION OF THE THERMAL RESISTANCE OF CARBON NANOTUBE - SUBSTRATE INTERFACES, Rogers, Daniel J. and Qu, Jianmin and Yao, Matthew, IPACK 2009: PROCEEDINGS OF THE ASME INTERPACK CONFERENCE 2009, VOL 2, , 55-61 (2010). (DOI: ) (abstract)

Recent Findings on the Mechanical Responses of Nanostructures to Extreme Loading Conditions, Chen, Zhen and Gan, Yong and Shen, Luming and Chen, J. K., ISCM II AND EPMESC XII, PTS 1 AND 2, 1233, 95-100 (2010). (DOI: ) (abstract)

Thermal Conductivity in Thin Silicon Nanowires with Rough Surfaces by Molecular Dynamics Simulations, Yang, Xueming and To, Albert C., ISCM II AND EPMESC XII, PTS 1 AND 2, 1233, 806-811 (2010). (DOI: ) (abstract)

A plasticity model with microstructure evolution for quasi-static granular flows, Sun, Jin and Sundaresan, Sankaran, IUTAM-ISIMM SYMPOSIUM ON MATHEMATICAL MODELING AND PHYSICAL INSTANCES OF GRANULAR FLOWS, 1227, 280-289 (2010). (DOI: 10.1063/1.3435398) (abstract)

Large Scale Molecular Dynamics Simulations of Vapor Phase Lubrication for MEMS, Lorenz, Christian D. and Chandross, Michael and Grest, Gary S., JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, 24, 2453-2469 (2010). (DOI: 10.1163/016942410X508163) (abstract)

A Nonradial Coarse-Grained Potential for Proteins Produces Naturally Stable Secondary Structure Elements, Alemani, Davide and Collu, Francesca and Cascella, Michele and Dal Peraro, Matteo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 315-324 (2010). (DOI: 10.1021/ct900457z) (abstract)

Molecular Dynamics Simulations of Dynamic Friction and Mixing at Rapidly Moving Material Interfaces, Epiphaniou, N. and Kalweit, M. and Drikakis, D. and Ball, G. and Park, N., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 97-106 (2010). (DOI: 10.1166/jctn.2010.1335) (abstract)

Temperature Dependent Effective Embedded Atom Method Potential for Steady State High Temperature Applications, Subramaniyan, Arun K. and Sun, C. T., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 7, 176-181 (2010). (DOI: 10.1166/jctn.2010.1343) (abstract)

Bioinspired noncovalently crosslinked ``fuzzy'' carbon nanotube bundles with superior toughness and strength, Bratzel, Graham H. and Cranford, Steven W. and Espinosa, Horacio and Buehler, Markus J., JOURNAL OF MATERIALS CHEMISTRY, 20, 10465-10474 (2010). (DOI: 10.1039/c0jm01877e) (abstract)

Structural Stability and Thermal Transformation of Pt-Sn Bimetallic Nano Clusters, Liu, Hongbo and Antonio Ascencio, Jorge, JOURNAL OF NANO RESEARCH, 12, 131-138 (2010). (DOI: 10.4028/www.scientific.net/JNanoR.12.131) (abstract)

MOLECULAR DYNAMICS SIMULATION OF NANOMETRIC CUTTING, Promyoo, Rapeepan and El-Mounayri, Hazim and Yang, Xiaoping, MACHINING SCIENCE AND TECHNOLOGY, 14, 423-439 (2010). (DOI: 10.1080/10910344.2010.512852) (abstract)

Atomistic Simulation of Grain Boundary Sliding in Mg during High Temperature Deformation, Zhang, Hao, MAGNESIUM TECHNOLOGY 2010, , 207 (2010). (DOI: ) (abstract)

Using the SRSim Software for Spatial and Rule-Based Modeling of Combinatorially Complex Biochemical Reaction Systems, Gruenert, Gerd and Dittrich, Peter, MEMBRANE COMPUTING, 6501, 240-256 (2010). (DOI: ) (abstract)

Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool, Stukowski, Alexander, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/1/015012) (abstract)

Shear deformation kinematics of bicrystalline grain boundaries in atomistic simulations, Tucker, G. J. and Zimmerman, J. A. and McDowell, D. L., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, (2010). (DOI: 10.1088/0965-0393/18/1/015002) (abstract)

Diffusion of gases across lipid membranes with OmpA channel: a molecular dynamics study, Yuan, Huajun and Jameson, Cynthia J. and Murad, Sohail, MOLECULAR PHYSICS, 108, 1569-1581 (2010). (DOI: 10.1080/00268976.2010.484396) (abstract)

Mitosis method for directly calculating the interfacial free energy of nuclei, Duff, Nathan and Peters, Baron, MOLECULAR SIMULATION, 36, 498-504 (2010). (DOI: 10.1080/08927022.2010.483684) (abstract)

On the behaviour of fluidic material at molecular dynamics boundary conditions used in hybrid molecular-continuum simulations, Kalweit, M. and Drikakis, D., MOLECULAR SIMULATION, 36, 657-662 (2010). (DOI: 10.1080/08927021003699799) (abstract)

Temperature and ion concentration effects on the viscosity of Price-Brooks' TIP3P-PME water model, Lai, M. and Kalweit, M. and Drikakis, D., MOLECULAR SIMULATION, 36, 801-804 (2010). (DOI: 10.1080/08927021003752879) (abstract)

Molecular dynamics simulation of macromolecules using graphics processing unit, Xu, Ji and Ren, Ying and Ge, Wei and Yu, Xiang and Yang, Xiaozhen and Li, Jinghai, MOLECULAR SIMULATION, 36, 1131-1140 (2010). (DOI: 10.1080/08927022.2010.506512) (abstract)

Water Nanoconfinement Induced Thermal Enhancement at Hydrophilic Quartz Interfaces, Hu, Ming and Goicochea, Javier V. and Michel, Bruno and Poulikakos, Dimos, NANO LETTERS, 10, 279-285 (2010). (DOI: 10.1021/nl9034658) (abstract)

The geometric structure of single-walled nanotubes, Lee, Richard K. F. and Cox, Barry J. and Hill, James M., NANOSCALE, 2, 859-872 (2010). (DOI: 10.1039/b9nr00433e) (abstract)

Numerical investigations into mechanical properties of hexagonal silicon carbon nanowires and nanotubes, Zheng, Bin and Lowther, John E., NANOSCALE, 2, 1733-1739 (2010). (DOI: 10.1039/c0nr00119h) (abstract)

SIMULATION OF THE DIFFUSION OF DOXORUBICIN (DOX) IN POLYMER PORES FOR A MULTISCALE NANODIAMOND BASED DRUG DELIVERY SYSTEM, Arendt, Paul D. and Chen, Wei and Liu, Wing Kam, NEMB2010: PROCEEDINGS OF THE ASME FIRST GLOBAL CONGRESS ON NANOENGINEERING FOR MEDICINE AND BIOLOGY - 2010, , 225-226 (2010). (DOI: ) (abstract)

Structure and Surface Properties of Nanodiamonds: A First-principles Multiscale Approach, Datta, Aditi and Fu, Yao and Kirca, Mesut and To, Albert, NEMB2010: PROCEEDINGS OF THE ASME FIRST GLOBAL CONGRESS ON NANOENGINEERING FOR MEDICINE AND BIOLOGY - 2010, , 233-235 (2010). (DOI: ) (abstract)

MOLOCH computer code for molecular-dynamics simulation of processes in condensed matter, Sapozhnikov, F. A. and Dremov, V. V. and Ionov, G. V. and Derbenev, I. V. and Chizhkova, N. E., NEW MODELS AND HYDROCODES FOR SHOCK WAVE PROCESSES IN CONDENSED MATTER, 10, (2010). (DOI: 10.1051/epjconf/20101000017) (abstract)

Geometric methods for microstructure rendition and atomic characterization of poly- and nano-crystalline materials, Xu, Tao and Li, Mo, PHILOSOPHICAL MAGAZINE, 90, 2191-2222 (2010). (DOI: 10.1080/14786431003630843) (abstract)

Supercritical fluid behavior at nanoscale interfaces: Implications for CO2 sequestration in geologic formations, Cole, D. R. and Chialvo, A. A. and Rother, G. and Vlcek, L. and Cummings, P. T., PHILOSOPHICAL MAGAZINE, 90, 2339-2363 (2010). (DOI: 10.1080/14786430903559458) (abstract)

Structure and cleavage energy of surfactant-modified clay minerals: Influence of CEC, head group and chain length, Fu, Yao-Tsung and Heinz, Hendrik, PHILOSOPHICAL MAGAZINE, 90, 2415-2424 (2010). (DOI: 10.1080/14786430903559490) (abstract)

Fluctuation electron microscopy of medium-range order in ion-irradiated zircon, Zhao, Gongpu and Treacy, Michael M. J. and Buseck, Peter R., PHILOSOPHICAL MAGAZINE, 90, 4661-4677 (2010). (DOI: 10.1080/14786431003630876) (abstract)

Freezing, melting and structure of ice in a hydrophilic nanopore, Moore, Emily B. and de la Llave, Ezequiel and Welke, Kai and Scherlis, Damian A. and Molinero, Valeria, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 4124-4134 (2010). (DOI: 10.1039/b919724a) (abstract)

Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles, Liu, Ying-Chun and Moore, Joshua D. and Roussel, Thomas J. and Gubbins, Keith E., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 6632-6640 (2010). (DOI: 10.1039/b927152j) (abstract)

Fluorescence resonance energy transfer between phenanthrene and PAMAM dendrimers, Lard, Mercy and Kim, Seung Ha and Lin, Sijie and Bhattacharya, Priyanka and Ke, Pu Chun and Lamm, Monica H., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 9285-9291 (2010). (DOI: 10.1039/b924522g) (abstract)

Reverse Monte Carlo modeling of ion conducting network glasses: An evaluation based on molecular dynamics simulations, Mueller, Christian R. and Kathriarachchi, Vindu and Schuch, Michael and Maass, Philipp and Petkov, Valeri G., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 10444-10451 (2010). (DOI: 10.1039/c003472j) (abstract)

Lateral confinement effects on the structural properties of surfactant aggregates: SDS on graphene, Tummala, Naga Rajesh and Grady, Brian P. and Striolo, Alberto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 13137-13143 (2010). (DOI: 10.1039/c0cp00600a) (abstract)

A comparative MD study of the local structure of polymer semiconductors P3HT and PBTTT, Do, Khanh and Huang, David M. and Faller, Roland and Moule, Adam J., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 14735-14739 (2010). (DOI: 10.1039/c0cp00785d) (abstract)

Carrier heating in disordered conjugated polymers in electric field, Vukmirovic, Nenad and Wang, Lin-Wang, PHYSICAL REVIEW B, 81, (2010). (DOI: 10.1103/PhysRevB.81.035210) (abstract)

Contact and friction of nanoasperities: Effects of adsorbed monolayers, Cheng, Shengfeng and Luan, Binquan and Robbins, Mark O., PHYSICAL REVIEW E, 81, (2010). (DOI: 10.1103/PhysRevE.81.016102) (abstract)

Modeling the combined effect of surface roughness and shear rate on slip flow of simple fluids, Niavarani, Anoosheh and Priezjev, Nikolai V., PHYSICAL REVIEW E, 81, (2010). (DOI: 10.1103/PhysRevE.81.011606) (abstract)

INVERSE MOLECULAR DYNAMICS MODELING PERFORMANCE ON GPU ARCHITECTURES FOR A PROBLEM OF FRACTURE, Iliopoulos, Athanasios P. and Michopoulos, John G. and Lambrakos, Samuel G. and Bernstein, Noam, PROCEEDINGS OF THE ASME INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, DETC 2010, VOL 3, A AND B, , 767-775 (2010). (DOI: ) (abstract)

THE SURFACE TENSION OF NANOBUBBLES AND THE EFFECT OF THE POTENTIAL CUTOFF RADIUS, Cosden, Ian A. and Lukes, Jennifer R., PROCEEDINGS OF THE ASME INTERNATIONAL HEAT TRANSFER CONFERENCE - 2010, VOL 1: BIO HEAT TRANSFER, BOILING HEAT TRANSFER, COMPUTATIONAL HEAT TRANSFER, , 237-244 (2010). (DOI: ) (abstract)

A HETEROGENEOUS MULTISCALE MODEL FOR INTERFACIAL THERMAL TRANSPORT, Balasubramanian, Ganesh and Kappiyoor, Ravi and Puri, Ishwar K., PROCEEDINGS OF THE ASME INTERNATIONAL HEAT TRANSFER CONFERENCE - 2010, VOL 6: MICROCHANNELS, NANO, NANOFLUIDS, SPRAY COOLING, POROUS MEDIA, , 409-416 (2010). (DOI: ) (abstract)

INVESTIGATION OF INTERFACIAL THERMAL RESISTANCE ON NANO-STRUCTURES USING MOLECULAR DYNAMICS SIMUALTIONS, Singh, Navdeep and Banerjee, Debjyoti, PROCEEDINGS OF THE ASME INTERNATIONAL HEAT TRANSFER CONFERENCE - 2010, VOL 6: MICROCHANNELS, NANO, NANOFLUIDS, SPRAY COOLING, POROUS MEDIA, , 427-431 (2010). (DOI: ) (abstract)

MOLECULAR DYNAMICS MODELING OF HEAT TRANSPORT IN METALS AND SEMICONDUCTORS, Narumanchi, Sreekant and Kim, Kwiseon, PROCEEDINGS OF THE ASME INTERNATIONAL HEAT TRANSFER CONFERENCE - 2010, VOL 6: MICROCHANNELS, NANO, NANOFLUIDS, SPRAY COOLING, POROUS MEDIA, , 531-539 (2010). (DOI: ) (abstract)

TUNING THERMAL CONDUCTIVITY WITH MECHANICAL STRAIN, Li, Xiaobo and Liu, Jun and Yang, Ronggui, PROCEEDINGS OF THE ASME INTERNATIONAL HEAT TRANSFER CONFERENCE - 2010, VOL 6: MICROCHANNELS, NANO, NANOFLUIDS, SPRAY COOLING, POROUS MEDIA, , 551-558 (2010). (DOI: ) (abstract)

Shear induced ordering in branched living polymer solutions, Thakur, Snigdha and Prathyusha, K. R. and Deshpande, Abhijit P. and Laradji, Mohamed and Kumar, P. B. Sunil, SOFT MATTER, 6, 489-492 (2010). (DOI: 10.1039/b915339j) (abstract)

Effects of valences of salt ions at various concentrations on charged dendrimers, Tian, Wen-de and Ma, Yu-qiang, SOFT MATTER, 6, 1308-1316 (2010). (DOI: 10.1039/b923960j) (abstract)

Curvature-driven molecular demixing in the budding and breakup of mixed component worm-like micelles, Loverde, Sharon M. and Ortiz, Vanessa and Kamien, Randall D. and Klein, Michael L. and Discher, Dennis E., SOFT MATTER, 6, 1419-1425 (2010). (DOI: 10.1039/b919581e) (abstract)

Large-scale atomistic simulation of a nanosized fibril formed by thiophene-peptide ``molecular chimeras'', Shaytan, Alexey K. and Khokhlov, Alexei R. and Khalatur, Pavel G., SOFT MATTER, 6, 1453-1461 (2010). (DOI: 10.1039/b918562c) (abstract)

Direct evidence for fluid-solid transition of nanoconfined fluids, Docherty, Hugh and Cummings, Peter T., SOFT MATTER, 6, 1640-1643 (2010). (DOI: 10.1039/c000821d) (abstract)

Model for random packing of polydisperse frictionless spheres, Corwin, Eric I. and Clusel, Maxime and Siemens, Alexander O. N. and Brujic, Jasna, SOFT MATTER, 6, 2949-2959 (2010). (DOI: 10.1039/c000984a) (abstract)

Mechanomutable properties of a PAA/PAH polyelectrolyte complex: rate dependence and ionization effects on tunable adhesion strength, Cranford, Steven W. and Ortiz, Christine and Buehler, Markus J., SOFT MATTER, 6, 4175-4188 (2010). (DOI: 10.1039/c0sm00095g) (abstract)

String-like collective atomic motion in the interfacial dynamics of nanoparticles, Zhang, Hao and Kalvapalle, Pranav and Douglas, Jack F., SOFT MATTER, 6, 5944-5955 (2010). (DOI: 10.1039/c0sm00356e) (abstract)

Large Scale Simulations, Ghiorso, Mark S. and Spera, Frank J., THEORETICAL AND COMPUTATIONAL METHODS IN MINERAL PHYSICS: GEOPHYSICAL APPLICATIONS, 71, 437-463 (2010). (DOI: 10.2138/rmg.2010.71.20) (abstract)

Elastic Deformation Mechanics of Cellulose Nanocrystals, Wu, Xiawa and Wagner, Ryan and Raman, Arvind and Moon, Robert and Martini, Ashlie, TMS 2010 139TH ANNUAL MEETING \& EXHIBITION - SUPPLEMENTAL PROCEEDINGS, VOL 2: MATERIALS CHARACTERIZATION, COMPUTATION AND MODELING AND ENERGY, , 689-696 (2010). (DOI: ) (abstract)


2009

Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?, Chen, Ting and Smit, Berend and Bell, Alexis T., JOURNAL OF CHEMICAL PHYSICS, 131, (2009). (DOI: 10.1063/1.3274802) (abstract)

Strain hardening in bidisperse polymer glasses: Separating the roles of chain orientation and interchain entanglement, Hoy, Robert S. and Robbins, Mark O., JOURNAL OF CHEMICAL PHYSICS, 131, (2009). (DOI: 10.1063/1.3276800) (abstract)

Early structural development in melt-quenched polymer PTT from atomistic molecular dynamic simulations, Hsieh, Min-Kang and Lin, Shiang-Tai, JOURNAL OF PHYSICS-CONDENSED MATTER, 21, (2009). (DOI: 10.1088/0953-8984/21/50/505101) (abstract)

Atomically abrupt and unpinned Al2O3/In0.53Ga0.47As interfaces: Experiment and simulation, Kim, Eun Ji and Chagarov, Evgueni and Cagnon, Joel and Yuan, Yu and Kummel, Andrew C. and Asbeck, Peter M. and Stemmer, Susanne and Saraswat, Krishna C. and McIntyre, Paul C., JOURNAL OF APPLIED PHYSICS, 106, (2009). (DOI: 10.1063/1.3266006) (abstract)

Contact configuration modification at carbon nanotube-metal interface during nanowelding, Song, Xiaohui and Liu, Sheng and Gan, Zhiyin and Yan, Han and Ai, Ye, JOURNAL OF APPLIED PHYSICS, 106, (2009). (DOI: 10.1063/1.3270432) (abstract)

Effect of Chain Stiffness on the Morphology of Diblock Copolymer Melts, Tsige, Mesfin and Leuty, Gary and Bedard, Joe, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 47, 2556-2565 (2009). (DOI: 10.1002/polb.21858) (abstract)

Thermoreversible associating polymer networks. I. Interplay of thermodynamics, chemical kinetics, and polymer physics, Hoy, Robert S. and Fredrickson, Glenn H., JOURNAL OF CHEMICAL PHYSICS, 131, (2009). (DOI: 10.1063/1.3268777) (abstract)

369 Tflop/s molecular dynamics simulations on the petaflop hybrid supercomputer `Roadrunner', Germann, Timothy C. and Kadau, Kai and Swaminarayan, Sriram, CONCURRENCY AND COMPUTATION-PRACTICE \& EXPERIENCE, 21, 2143-2159 (2009). (DOI: 10.1002/cpe.1483) (abstract)

Fundamental differences in the plasticity of periodically twinned nanowires in Au, Ag, Al, Cu, Pb and Ni, Deng, C. and Sansoz, F., ACTA MATERIALIA, 57, 6090-6101 (2009). (DOI: 10.1016/j.actamat.2009.08.035) (abstract)

MULTIAXIAL BEHAVIOR OF NANOPOROUS SINGLE CRYSTAL COPPER: A MOLECULAR DYNAMICS STUDY, Zhao, Kejie and Fan, Liangliang and Chen, Changqing, ACTA MECHANICA SOLIDA SINICA, 22, 650-656 (2009). (DOI: ) (abstract)

Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data, Wu, Henry H. and Trinkle, Dallas R., COMPUTATIONAL MATERIALS SCIENCE, 47, 577-583 (2009). (DOI: 10.1016/j.commatsci.2009.09.026) (abstract)

Virtualizing access to scientific applications with the Application Hosting Environment, Zasada, S. J. and Coveney, P. V., COMPUTER PHYSICS COMMUNICATIONS, 180, 2513-2525 (2009). (DOI: 10.1016/j.cpc.2009.06.008) (abstract)

CHAMBER: Comprehensive Support for CHARMM Force Fields Within the AMBER Software, Crowley, Michael F. and Williamson, Mark J. and Walker, Ross C., INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 3767-3772 (2009). (DOI: 10.1002/qua.22372) (abstract)

Micro/meso-scale computational study of dislocation-stacking-fault tetrahedron interactions in copper, Marian, Jaime and Martinez, Enrique and Lee, Hyon-Jee and Wirth, Brian D., JOURNAL OF MATERIALS RESEARCH, 24, 3628-3635 (2009). (DOI: 10.1557/JMR.2009.0424) (abstract)

From the gating charge response to pore domain movement: Initial motions of Kv1.2 dynamics under physiological voltage changes, Denning, Elizabeth J. and Crozier, Paul S. and Sachs, Jonathan N. and Woolf, Thomas B., MOLECULAR MEMBRANE BIOLOGY, 26, 397-421 (2009). (DOI: 10.3109/09687680903278539) (abstract)

Experimental-Computational Investigation of ZnO nanowires Strength and Fracture, Agrawal, Ravi and Peng, Bei and Espinosa, Horacio D., NANO LETTERS, 9, 4177-4183 (2009). (DOI: 10.1021/nl9023885) (abstract)

Atomistic simulation of CdTe solid-liquid coexistence equilibria, Henager, Jr., Chuck and Morris, James R., PHYSICAL REVIEW B, 80, (2009). (DOI: 10.1103/PhysRevB.80.245309) (abstract)

Atomistic simulation of the premelting of iron and aluminum: Implications for high-pressure melting-curve measurements, Starikov, Sergey V. and Stegailov, Vladimir V., PHYSICAL REVIEW B, 80, (2009). (DOI: 10.1103/PhysRevB.80.220104) (abstract)

Thermal effect on the dynamic infiltration of water into single-walled carbon nanotubes, Zhao, Jianbing and Liu, Ling and Culligan, Patricia J. and Chen, Xi, PHYSICAL REVIEW E, 80, (2009). (DOI: 10.1103/PhysRevE.80.061206) (abstract)

Structure of CF4 multilayers on (0001) surfaces of graphite and hydroxylated alpha-quartz: A molecular dynamics study, Leuty, Gary and Nehring, Jonathan and Tsige, Mesfin, SURFACE SCIENCE, 603, 3374-3381 (2009). (DOI: 10.1016/j.susc.2009.09.030) (abstract)

The atomistic mechanism of high temperature contact line advancement: results from molecular dynamics simulations, Sun, Y. and Webb, III, E. B., JOURNAL OF PHYSICS-CONDENSED MATTER, 21, (2009). (DOI: 10.1088/0953-8984/21/46/464135) (abstract)

Molecular Dynamics Simulations of Nanoimprinting Lithography, Carrillo, Jan-Michael Y. and Dobrynin, Andrey V., LANGMUIR, 25, 13244-13249 (2009). (DOI: 10.1021/la9019266) (abstract)

Wetting of hydrophobic substrates by nanodroplets of aqueous trisiloxane and alkyl polyethoxylate surfactant solutions, Halverson, Jonathan D. and Maldarelli, Charles and Couzis, Alexander and Koplik, Joel, CHEMICAL ENGINEERING SCIENCE, 64, 4657-4667 (2009). (DOI: 10.1016/j.ces.2009.05.010) (abstract)

Structure, thermodynamic and transport properties of CaAl2Si2O8 liquid. Part I: Molecular dynamics simulations, Spera, Frank J. and Nevins, Dean and Ghiorso, Mark and Cutler, Ian, GEOCHIMICA ET COSMOCHIMICA ACTA, 73, 6918-6936 (2009). (DOI: 10.1016/j.gca.2009.08.011) (abstract)

Computational study of thermocompression bonding of carbon nanotubes to metallic substrates, Song, Xiaohui and Gan, Zhiyin and Liu, Sheng and Yan, Han and Lv, Qiang, JOURNAL OF APPLIED PHYSICS, 106, (2009). (DOI: 10.1063/1.3261750) (abstract)

Microscopic Dynamics of the Orientation of a Hydrated Nanoparticle in an Electric Field, Daub, Christopher D. and Bratko, Dusan and Ali, Towshif and Luzar, Alenka, PHYSICAL REVIEW LETTERS, 103, (2009). (DOI: 10.1103/PhysRevLett.103.207801) (abstract)

Molecular Dynamics Simulation of Intramolecular Cross-Linking of BCB/Styrene Copolymers, Liu, J. W. and Mackay, M. E. and Duxbury, P. M., MACROMOLECULES, 42, 8534-8542 (2009). (DOI: 10.1021/ma901486q) (abstract)

Transformation pathways in the solid-solid phase transitions of iron nanowires, Sandoval, Luis and Urbassek, Herbert M., APPLIED PHYSICS LETTERS, 95, (2009). (DOI: 10.1063/1.3258002) (abstract)

Molecular dynamics algorithms for quantum Monte Carlo methods, Miura, Shinichi, CHEMICAL PHYSICS LETTERS, 482, 165-170 (2009). (DOI: 10.1016/j.cplett.2009.10.011) (abstract)

A mesoscopic network model for permanent set in crosslinked elastomers, Weisgraber, Todd H. and Gee, Richard H. and Maiti, Amitesh and Clague, David S. and Chinn, Sarah and Maxwell, Robert S., POLYMER, 50, 5613-5617 (2009). (DOI: 10.1016/j.polymer.2009.09.046) (abstract)

The influence of atomic size and charge of dissolved species on the diffusivity and viscosity of silicate melts, Zhang, Liqun and Van Orman, James A. and Lacks, Daniel J., AMERICAN MINERALOGIST, 94, 1735-1738 (2009). (DOI: 10.2138/am.2009.3340) (abstract)

Combined Molecular Algorithms for the Generation, Equilibration and Topological Analysis of Entangled Polymers: Methodology and Performance, Karayiannis, Nikos Ch. and Kroeger, Martin, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 10, 5054-5089 (2009). (DOI: 10.3390/ijms10115054) (abstract)

The Nano-Jackhammer effect in probing near-surface mechanical properties, Cordill, M. J. and Lund, M. S. and Parker, J. and Leighton, C. and Nair, A. K. and Farkas, D. and Moody, N. R. and Gerberich, W. W., INTERNATIONAL JOURNAL OF PLASTICITY, 25, 2045-2058 (2009). (DOI: 10.1016/j.ijplas.2008.12.015) (abstract)

Study on the Phase Transition Behavior of Ni Nano-Clusters Using Molecular Dynamics Simulation, Joe, Minwoong and Kim, Sang-Pil and Lee, Kwang-Ryeol, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 2442-2445 (2009). (DOI: 10.1166/jctn.2009.1305) (abstract)

Atomistic simulation of sliding of 10(1)over-bar0 tilt grain boundaries in Mg, Zhang, Hao, JOURNAL OF MATERIALS RESEARCH, 24, 3446-3453 (2009). (DOI: 10.1557/JMR.2009.0422) (abstract)

Anomalous Dissipation in Single-Walled Carbon Nanotube Resonators, Greaney, P. Alex and Lani, Giovanna and Cicero, Giancarlo and Grossman, Jeffrey C., NANO LETTERS, 9, 3699-3703 (2009). (DOI: 10.1021/nl901706y) (abstract)

Influence of nanoscale Cu precipitates in alpha-Fe on dislocation core structure and strengthening, Chen, Zhengzheng and Kioussis, Nicholas and Ghoniem, Nasr, PHYSICAL REVIEW B, 80, (2009). (DOI: 10.1103/PhysRevB.80.184104) (abstract)

Size-dependent nucleation kinetics at nonplanar nanowire growth interfaces, Haxhimali, T. and Buta, D. and Asta, M. and Voorhees, P. W. and Hoyt, J. J., PHYSICAL REVIEW E, 80, (2009). (DOI: 10.1103/PhysRevE.80.050601) (abstract)

Interdiffusion of Short Chain Oligomers into an Entangled Polymer Film, Pierce, Flint and Perahia, Dvora and Grest, Gary S., MACROMOLECULES, 42, 7969-7973 (2009). (DOI: 10.1021/ma9013109) (abstract)

The Bain versus Nishiyama-Wassermann path in the martensitic transformation of Fe, Sandoval, Luis and Urbassek, Herbert M. and Entel, Peter, NEW JOURNAL OF PHYSICS, 11, (2009). (DOI: 10.1088/1367-2630/11/10/103027) (abstract)

Structural Characterization of Unsaturated Phosphatidylcholines Using Traveling Wave Ion Mobility Spectrometry, Kim, Hugh I. and Kim, Hyungjun and Pang, Eric S. and Ryu, Ernest K. and Beegle, Luther W. and Loo, Joseph A. and Goddard, William A. and Kanik, Isik, ANALYTICAL CHEMISTRY, 81, 8289-8297 (2009). (DOI: 10.1021/ac900672a) (abstract)

Arginine, a Key Residue for the Enhancing Ability of an Antifreeze Protein of the Beetle Dendroides canadensis, Wang, Sen and Amornwittawat, Natapol and Juwita, Vonny and Kao, Yu and Duman, John G. and Pascal, Tod A. and Goddard, III, William A. and Wen, Xin, BIOCHEMISTRY, 48, 9696-9703 (2009). (DOI: 10.1021/bi901283p) (abstract)

Thermal rectification at water/functionalized silica interfaces, Hu, Ming and Goicochea, Javier V. and Michel, Bruno and Poulikakos, Dimos, APPLIED PHYSICS LETTERS, 95, (2009). (DOI: 10.1063/1.3247882) (abstract)

Molecular Dynamics Simulations of a Charged Dendrimer in Multivalent Salt Solution, Tian, Wen-de and Ma, Yu-qiang, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 13161-13170 (2009). (DOI: 10.1021/jp906449g) (abstract)

Molecular simulation of crystal nucleation in n-octane melts, Yi, Peng and Rutledge, Gregory C., JOURNAL OF CHEMICAL PHYSICS, 131, (2009). (DOI: 10.1063/1.3240202) (abstract)

Nonreactive Spreading at High-Temperature Revisited for Metal Systems via Molecular Dynamics, Benhassine, M. and Saiz, E. and Tomsia, A. P. and De Coninck, J., LANGMUIR, 25, 11450-11458 (2009). (DOI: 10.1021/la902958k) (abstract)

Anomalous properties of the acoustic excitations in glasses on the mesoscopic length scale, Monaco, Giulio and Mossa, Stefano, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106, 16907-16912 (2009). (DOI: 10.1073/pnas.0903922106) (abstract)

Ordering of Poly(3-hexylthiophene) Nanocrystallites on the Basis of Substrate Surface Energy, Meredig, Bryce and Salleo, Alberto and Gee, Richard, ACS NANO, 3, 2881-2886 (2009). (DOI: 10.1021/nn800707z) (abstract)

Near-Ideal Strength in Gold Nanowires Achieved through Microstructural Design, Deng, Chuang and Sansoz, Frederic, ACS NANO, 3, 3001-3008 (2009). (DOI: 10.1021/nn900668p) (abstract)

Molecular dynamics simulation study of P (VP-co-HEMA) hydrogels: Effect of water content on equilibrium structures and mechanical properties, Lee, Seung G. and Brunello, Giuseppe F. and Jang, Seung S. and Bucknall, David G., BIOMATERIALS, 30, 6130-6141 (2009). (DOI: 10.1016/j.biomaterials.2009.07.035) (abstract)

Simulation of Liquid Argon Flow along a Nanochannel: Effect of Applied Force, Yin Chun-Yang and Mohanad, El-Harbawi, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 17, 734-738 (2009). (DOI: ) (abstract)

TiREX: Replica-exchange molecular dynamics using TINKER, Penev, Evgeni S. and Lampoudi, Sotiria and Shea, Joan-Emma, COMPUTER PHYSICS COMMUNICATIONS, 180, 2013-2019 (2009). (DOI: 10.1016/j.cpc.2009.06.005) (abstract)

Atomistic calculations on interfaces: Bridging the length and time scales A tutorial review, Lymperakis, L. and Friak, M. and Neugebauer, J., EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 177, 41-57 (2009). (DOI: 10.1140/epjst/e2009-01167-6) (abstract)

Atomic structure and diffusion in Cu60Zr40 metallic liquid and glass: molecular dynamics simulations, Sun, Yong Li and Shen, Jun and Valladares, Ariel A., JOURNAL OF APPLIED PHYSICS, 106, (2009). (DOI: 10.1063/1.3245324) (abstract)

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer, Schulz, Roland and Lindner, Benjamin and Petridis, Loukas and Smith, Jeremy C., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2798-2808 (2009). (DOI: 10.1021/ct900292r) (abstract)

Molecular Dynamics of Adsorption of Argon on Graphene, Carbon Nanotubes and Carbon Nanotubes Bundles, Pushparajalingam, Jegan S. and Kalweit, Marco and Labois, Mathieu and Drikakis, Dimitris, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 2156-2163 (2009). (DOI: 10.1166/jctn.2009.1267) (abstract)

Structural Segregation and Ordering of Trimetallic Cu-Ag-Au Nanoclusters, Liu, H. B. and Espinosa-Medina, M. A. and Sosa, E. and Carbajal-De la Torre, G., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 2224-2227 (2009). (DOI: 10.1166/jctn.2009.1277) (abstract)

Review of Hierarchical Multiscale Modeling to Describe the Mechanical Behavior of Amorphous Polymers, Bouvard, J. L. and Ward, D. K. and Hossain, D. and Nouranian, S. and Marin, E. B. and Horstemeyer, M. F., JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 131, (2009). (DOI: 10.1115/1.3183779) (abstract)

Molecular dynamics study of size, temperature and rate dependent thermomechanical properties of copper nanofilms, Gan, Yong and Chen, J. K., MECHANICS RESEARCH COMMUNICATIONS, 36, 838-844 (2009). (DOI: 10.1016/j.mechrescom.2009.05.004) (abstract)

Dislocation motion in magnesium: a study by molecular statics and molecular dynamics, Groh, S. and Marin, E. B. and Horstemeyer, M. F. and Bammann, D. J., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, (2009). (DOI: 10.1088/0965-0393/17/7/075009) (abstract)

Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations, Stukowski, Alexander and Sadigh, Babak and Erhart, Paul and Caro, Alfredo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, (2009). (DOI: 10.1088/0965-0393/17/7/075005) (abstract)

Enhancement of charge inversion by multivalent interfacial groups, Calero, Carles and Faraudo, Jordi, PHYSICAL REVIEW E, 80, (2009). (DOI: 10.1103/PhysRevE.80.042601) (abstract)

CHARMM FORCE FIELD PARAMETERIZATION OF BACTERIAL LIPOPOLYSACCHARIDES, Moraru, Alexandra and Svab, Istvan and Mihailescu, Dan Florin, REVUE ROUMAINE DE CHIMIE, 54, 799+ (2009). (DOI: ) (abstract)

Microphase Separation of Mixed Binary Polymer Brushes at Different Temperatures, He, Gui-Li and Merlitz, Holger and Sommer, Jens-Uwe and Wu, Chen-Xu, MACROMOLECULES, 42, 7194-7202 (2009). (DOI: 10.1021/ma901093u) (abstract)

Switchable Helical Structures Formed by the Hierarchical Self-Assembly of Laterally Tethered Nanorods, Nguyen, Trung Dac and Glotzer, Sharon C., SMALL, 5, 2092-2098 (2009). (DOI: 10.1002/smll.200900168) (abstract)

Growth of silicon nitride films by bombarding amorphous silicon with N+ ions: MD simulation, Gou, F. and Gleeson, M. A. and Kleyn, A. W. and van de Kruijs, R. W. E. and Yakshin, A. E. and Bijkerk, F., NUCLEAR INSTRUMENTS \& METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 267, 3245-3248 (2009). (DOI: 10.1016/j.nimb.2009.06.091) (abstract)

Driven simulations of the dynamic heat capacity, Brown, Jonathan R. and McCoy, John D. and Adolf, Douglas B., JOURNAL OF CHEMICAL PHYSICS, 131, (2009). (DOI: 10.1063/1.3231605) (abstract)

Heat transfer from nanoparticles: A corresponding state analysis, Merabia, Samy and Shenogin, Sergei and Joly, Laurent and Keblinski, Pawel and Barrat, Jean-Louis, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106, 15113-15118 (2009). (DOI: 10.1073/pnas.0901372106) (abstract)

On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors, Noah-Vanhoucke, Joyce and Geissler, Phillivp L., PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106, 15125-15130 (2009). (DOI: 10.1073/pnas.0905168106) (abstract)

Nanoengineering Heat Transfer Performance at Carbon Nanotube Interfaces, Xu, Zhiping and Buehler, Markus J., ACS NANO, 3, 2767-2775 (2009). (DOI: 10.1021/nn9006237) (abstract)

Deformation characteristics and stress-strain response of nanotwinned copper via molecular dynamics simulation, Shabib, Ishraq and Miller, Ronald E., ACTA MATERIALIA, 57, 4364-4373 (2009). (DOI: 10.1016/j.actamat.2009.05.028) (abstract)

Dislocation-twin interaction mechanisms for ultrahigh strength and ductility in nanotwinned metals, Wu, Z. X. and Zhang, Y. W. and Srolovitz, D. J., ACTA MATERIALIA, 57, 4508-4518 (2009). (DOI: 10.1016/j.actamat.2009.06.015) (abstract)

Are some nanotwinned fcc metals optimal for strength, ductility and grain stability?, Kulkarni, Yashashree and Asaro, Robert J., ACTA MATERIALIA, 57, 4835-4844 (2009). (DOI: 10.1016/j.actamat.2009.06.047) (abstract)

Molecular statics simulations of buckling and yielding of gold nanowires deformed in axial compression, Jiang, W. and Batra, R. C., ACTA MATERIALIA, 57, 4921-4932 (2009). (DOI: 10.1016/j.actamat.2009.06.062) (abstract)

The Temperature-Quantum-Correction Effect on the MD-Calculated Thermal Conductivity of Silicon Thin Films, Chang, Tai-Ming and Weng, Chien-Chou and Huang, Mei-Jiau and Liu, Chun-Kai and Yu, Chih-Kuang, CMES-COMPUTER MODELING IN ENGINEERING \& SCIENCES, 50, 47-65 (2009). (DOI: ) (abstract)

A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD and first principle simulations, Zang, Jin-Liang and Yuan, Quanzi and Wang, Feng-Chao and Zhao, Ya-Pu, COMPUTATIONAL MATERIALS SCIENCE, 46, 621-625 (2009). (DOI: 10.1016/j.commatsci.2009.04.007) (abstract)

Molecular dynamics study on the nano-void growth in face-centered cubic single crystal copper, Zhao, K. J. and Chen, C. Q. and Shen, Y. P. and Lu, T. J., COMPUTATIONAL MATERIALS SCIENCE, 46, 749-754 (2009). (DOI: 10.1016/j.commatsci.2009.04.034) (abstract)

MUPHY: A parallel MUlti PHYsics/scale code for high performance bio-fluidic simulations, Bernaschi, M. and Melchionna, S. and Succi, S. and Fyta, M. and Kaxiras, E. and Sircar, J. K., COMPUTER PHYSICS COMMUNICATIONS, 180, 1495-1502 (2009). (DOI: 10.1016/j.cpc.2009.04.001) (abstract)

STRUCTURE OF IONS AND WATER AROUND A POLYELECTROLYTE IN A POLARIZABLE NANOPORE, Guo, Lei and Luijten, Erik, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 20, 1485-1492 (2009). (DOI: 10.1142/S0129183109014540) (abstract)

BioVEC: A program for Biomolecule Visualization with Ellipsoidal Coarse-graining, Abrahamsson, Erik and Plotkin, Steven S., JOURNAL OF MOLECULAR GRAPHICS \& MODELLING, 28, 140-145 (2009). (DOI: 10.1016/j.jmgm.2009.05.001) (abstract)

PARALLELIZATION OF DISCRETE ELEMENT SIMULATION, Chang, Wei-Tze and Hsieh, Shang-Hsien, JOURNAL OF THE CHINESE INSTITUTE OF ENGINEERS, 32, 825-841 (2009). (DOI: 10.1080/02533839.2009.9671566) (abstract)

Mechanical stability of nanoporous metals with small ligament sizes, Crowson, Douglas A. and Farkas, Diana and Corcoran, Sean G., SCRIPTA MATERIALIA, 61, 497-499 (2009). (DOI: 10.1016/j.scriptamat.2009.05.005) (abstract)

Size-dependent yield stress in twinned gold nanowires mediated by site-specific surface dislocation emission, Deng, Chuang and Sansoz, Frederic, APPLIED PHYSICS LETTERS, 95, (2009). (DOI: 10.1063/1.3222936) (abstract)

Shape dependent properties of CdSe nanostructures, Aslam, F. and von Ferber, C., CHEMICAL PHYSICS, 362, 114-119 (2009). (DOI: 10.1016/j.chemphys.2009.07.005) (abstract)

Influence of pore shape on the structure of a nanoconfined Gay-Berne liquid crystal, Ji, Qing and Lefort, Ronan and Morineau, Denis, CHEMICAL PHYSICS LETTERS, 478, 161-165 (2009). (DOI: 10.1016/j.cplett.2009.07.062) (abstract)

Counterion Valence-Induced Tunnel Formation in a System of Polyelectrolyte Brushes Grafted on Two Apposing Walls, Yang, Juan and Cao, Dapeng, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 11625-11631 (2009). (DOI: 10.1021/jp904367b) (abstract)

An energy-conserving two-temperature model of radiation damage in single-component and binary Lennard-Jones crystals, Phillips, Carolyn L. and Crozier, Paul S., JOURNAL OF CHEMICAL PHYSICS, 131, (2009). (DOI: 10.1063/1.3204030) (abstract)

Molecular dynamics simulation of the thin film deposition of Co/Cu(111) with Pb surfactant, Kim, Byung-Hyun and Chung, Yong-Chae, JOURNAL OF APPLIED PHYSICS, 106, (2009). (DOI: 10.1063/1.3194309) (abstract)

Molecular dynamics study of stable and undercooled liquid zirconium based on MEAM interatomic potential, Gheribi, A. E., MATERIALS CHEMISTRY AND PHYSICS, 116, 489-496 (2009). (DOI: 10.1016/j.matchemphys.2009.04.020) (abstract)

Solid-solid phase transitions in Fe nanowires induced by axial strain, Sandoval, Luis and Urbassek, Herbert M., NANOTECHNOLOGY, 20, (2009). (DOI: 10.1088/0957-4484/20/32/325704) (abstract)

Survey of computed grain boundary properties in face-centered cubic metals-II: Grain boundary mobility, Olmsted, David L. and Holm, Elizabeth A. and Foiles, Stephen M., ACTA MATERIALIA, 57, 3704-3713 (2009). (DOI: 10.1016/j.actamat.2009.04.015) (abstract)

A molecular dynamics simulation on surface tension of liquid Ni and Cu, Hou, H. Y. and Chen, G. L. and Chen, G. and Shao, Y. L., COMPUTATIONAL MATERIALS SCIENCE, 46, 516-519 (2009). (DOI: 10.1016/j.commatsci.2009.04.001) (abstract)

Transferable Coarse Grain Nonbonded Interaction Model for Amino Acids, DeVane, Russell and Shinoda, Wataru and Moore, Preston B. and Klein, Michael L., JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2115-2124 (2009). (DOI: 10.1021/ct800441u) (abstract)

Ion Rejection by Nanoporous Membranes in Pressure-Driven Molecular Dynamics Simulations, Leung, Kevin and Rempe, Susan B., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 1948-1955 (2009). (DOI: 10.1166/jctn.2009.1250) (abstract)

Size and Chirality Dependent Elastic Properties of Graphene Nanoribbons under Uniaxial Tension, Zhao, H. and Min, K. and Aluru, N. R., NANO LETTERS, 9, 3012-3015 (2009). (DOI: 10.1021/nl901448z) (abstract)

Parallelization of pseudo-particle modeling and its application in simulating gas-solid fluidization, Lu, Jianxin and Zhang, Jiayuan and Wang, Xiaowei and Wang, Limin and Ge, Wei, PARTICUOLOGY, 7, 317-323 (2009). (DOI: 10.1016/j.partic.2009.04.003) (abstract)

Configurational dependence of elastic modulus of metallic glass, Cheng, Y. Q. and Ma, E., PHYSICAL REVIEW B, 80, (2009). (DOI: 10.1103/PhysRevB.80.064104) (abstract)

Thermodynamic Stability and Growth of Guest-Free Clathrate Hydrates: A Low-Density Crystal Phase of Water, Jacobson, Liam C. and Hujo, Waldemar and Molinero, Valeria, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 10298-10307 (2009). (DOI: 10.1021/jp903439a) (abstract)

Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd-Au Bimetal Surfaces in Aqueous Solution, Heinz, Hendrik and Farmer, Barry L. and Pandey, Ras B. and Slocik, Joseph M. and Patnaik, Soumya S. and Pachter, Ruth and Naik, Rajesh R., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 9704-9714 (2009). (DOI: 10.1021/ja900531f) (abstract)

Stress-induced phase transformation and pseudo-elastic/pseudo-plastic recovery in intermetallic Ni-Al nanowires, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, NANOTECHNOLOGY, 20, (2009). (DOI: 10.1088/0957-4484/20/29/295705) (abstract)

Coarse-grained ions without charges: Reproducing the solvation structure of NaCl in water using short-ranged potentials, DeMille, Robert C. and Molinero, Valeria, JOURNAL OF CHEMICAL PHYSICS, 131, (2009). (DOI: 10.1063/1.3170982) (abstract)

Static and dynamic properties of model elastomer with various cross-linking densities: A molecular dynamics study, Liu, Jun and Cao, Dapeng and Zhang, Liqun, JOURNAL OF CHEMICAL PHYSICS, 131, (2009). (DOI: 10.1063/1.3179691) (abstract)

Initial Stages of Aggregation in Aqueous Solutions of Ionic Liquids: Molecular Dynamics Studies, Bhargava, B. L. and Klein, Michael L., JOURNAL OF PHYSICAL CHEMISTRY B, 113, 9499-9505 (2009). (DOI: 10.1021/jp903560y) (abstract)

Shape effects on the yield stress and deformation of silicon nanowires: A molecular dynamics simulation, Yang, Zhenyu and Lu, Zixing and Zhao, Ya-Pu, JOURNAL OF APPLIED PHYSICS, 106, (2009). (DOI: 10.1063/1.3186619) (abstract)

Packaging of a Polyelectrolyte into a Neutral Spherical Cavity, Goldfeld, Dahlia A. and Cacciuto, Angelo, MACROMOLECULES, 42, 4874-4877 (2009). (DOI: 10.1021/ma900373a) (abstract)

Pseudoelasticity of Cu-Zr nanowires via stress-induced martensitic phase transformations, Cheng, Q. and Wu, H. A. and Wang, Y. and Wang, X. X., APPLIED PHYSICS LETTERS, 95, (2009). (DOI: 10.1063/1.3183584) (abstract)

Atomistic study of the mechanical response of copper nanowires under torsion, Jiang, Shan and Zhang, Hongwu and Zheng, Yonggang and Chen, Zhen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 42, (2009). (DOI: 10.1088/0022-3727/42/13/135408) (abstract)

Heat transport in epoxy networks: A molecular dynamics study, Varshney, Vikas and Patnaik, Soumya S. and Roy, Ajit K. and Farmer, Barry L., POLYMER, 50, 3378-3385 (2009). (DOI: 10.1016/j.polymer.2009.05.027) (abstract)

Shear viscosity and diffusion in liquid MgSiO3: Transport properties and implications for terrestrial planet magma oceans, Nevins, Dean and Spera, Frank J. and Ghiorso, Mark S., AMERICAN MINERALOGIST, 94, 975-980 (2009). (DOI: 10.2138/am.2009.3092) (abstract)

Atomistic simulation on size-dependent yield strength and defects evolution of metal nanowires, Yang, Zhenyu and Lu, Zixing and Zhao, Ya-Pu, COMPUTATIONAL MATERIALS SCIENCE, 46, 142-150 (2009). (DOI: 10.1016/j.commatsci.2009.02.015) (abstract)

Phase boundary effects on the mechanical deformation of core/shell Cu/Ag nanoparticles, Zhen, Bin and Wang, Yi Nong and Qi, Min and Williams, Elissa H., JOURNAL OF MATERIALS RESEARCH, 24, 2210-2214 (2009). (DOI: 10.1557/JMR.2009.0263) (abstract)

Effect of voids and pressure on melting of nano-particulate and bulk aluminum, Puri, Puneesh and Yang, Vigor, JOURNAL OF NANOPARTICLE RESEARCH, 11, 1117-1127 (2009). (DOI: 10.1007/s11051-008-9505-x) (abstract)

Molecular dynamics simulation of intragranular Xe bubble re-solution in UO2, Schwen, D. and Huang, M. and Bellon, P. and Averback, R. S., JOURNAL OF NUCLEAR MATERIALS, 392, 35-39 (2009). (DOI: 10.1016/j.jnucmat.2009.03.037) (abstract)

A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods, Miller, Ronald E. and Tadmor, E. B., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, (2009). (DOI: 10.1088/0965-0393/17/5/053001) (abstract)

Heterogeneous dislocation nucleation in single crystal copper-antimony solid-solution alloys, Rajgarhia, Rahul K. and Spearot, Douglas E. and Saxena, Ashok, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, (2009). (DOI: 10.1088/0965-0393/17/5/055001) (abstract)

A molecular dynamics study of twin width, grain size and temperature effects on the toughness of 2D-columnar nanotwinned copper, Shabib, I. and Miller, R. E., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, (2009). (DOI: 10.1088/0965-0393/17/5/055009) (abstract)

First-principles prediction of a metastable crystalline phase of Ga with Cmcm symmetry, de Koning, Maurice and Antonelli, Alex and Carvajal Jara, Diego Alejandro, PHYSICAL REVIEW B, 80, (2009). (DOI: 10.1103/PhysRevB.80.045209) (abstract)

Yield strength in nanocrystalline Cu during high strain rate deformation, Vo, Nhon Q. and Averback, Robert S. and Bellon, Pascal and Caro, Alfredo, SCRIPTA MATERIALIA, 61, 76-79 (2009). (DOI: 10.1016/j.scriptamat.2009.03.003) (abstract)

A fast adaptive load balancing method for parallel particle-based simulations, Zhang, Dongliang and Jiang, Changjun and Li, Shu, SIMULATION MODELLING PRACTICE AND THEORY, 17, 1032-1042 (2009). (DOI: 10.1016/j.simpat.2009.03.003) (abstract)

Computational study of the surface properties of aluminum nanoparticles, Medasani, Bharat and Vasiliev, Igor, SURFACE SCIENCE, 603, 2042-2046 (2009). (DOI: 10.1016/j.susc.2009.03.025) (abstract)

Growing correlation length in supercooled water, Moore, Emily B. and Molinero, Valeria, JOURNAL OF CHEMICAL PHYSICS, 130, (2009). (DOI: 10.1063/1.3158470) (abstract)

Alpha-Helical Protein Networks Are Self-Protective and Flaw-Tolerant, Ackbarow, Theodor and Sen, Dipanjan and Thaulow, Christian and Buehler, Markus J., PLOS ONE, 4, (2009). (DOI: 10.1371/journal.pone.0006015) (abstract)

Structure and dynamics of a Gay-Berne liquid crystal confined in cylindrical nanopores, Ji, Qing and Lefort, Ronan and Busselez, Remi and Morineau, Denis, JOURNAL OF CHEMICAL PHYSICS, 130, (2009). (DOI: 10.1063/1.3148889) (abstract)

Nanoconfined Water in Magnesium-Rich 2:1 Phyllosilicates, Ockwig, Nathan W. and Greathouse, Jeffery A. and Durkin, Justin S. and Cygan, Randall T. and Daemen, Luke L. and Nenoff, Tina M., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 8155-8162 (2009). (DOI: 10.1021/ja900812m) (abstract)

Molecular dynamics investigation on the atomic-scale friction behaviors between copper(001) and diamond(111) surfaces, Shen, Bin and Sun, Fanghong, APPLIED SURFACE SCIENCE, 255, 7663-7668 (2009). (DOI: 10.1016/j.apsusc.2009.04.122) (abstract)

Molecular dynamics simulation of the energetic reaction between Ni and Al nanoparticles, Henz, Brian J. and Hawa, Takumi and Zachariah, Michael, JOURNAL OF APPLIED PHYSICS, 105, (2009). (DOI: 10.1063/1.3073988) (abstract)

Stress-induced martensitic phase transformation in Cu-Zr nanowires, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, MATERIALS LETTERS, 63, 1289-1292 (2009). (DOI: 10.1016/j.matlet.2009.02.064) (abstract)

Theoretical evidence for a first-order liquid-liquid phase transition in gallium, Carvajal Jara, Diego Alejandro and Michelon, Mateus Fontana and Antonelli, Alex and de Koning, Maurice, JOURNAL OF CHEMICAL PHYSICS, 130, (2009). (DOI: 10.1063/1.3154424) (abstract)

Anisotropic Power Law Strain Correlations in Sheared Amorphous 2D Solids, Maloney, C. E. and Robbins, M. O., PHYSICAL REVIEW LETTERS, 102, (2009). (DOI: 10.1103/PhysRevLett.102.225502) (abstract)

Molecular modeling for calculation of mechanical properties of epoxies with moisture ingress, Clancy, T. C. and Frankland, S. J. V. and Hinkley, J. A. and Gates, T. S., POLYMER, 50, 2736-2742 (2009). (DOI: 10.1016/j.polymer.2009.04.021) (abstract)

Molecular Renormalization Group Coarse-Graining of Electrolyte Solutions: Application to Aqueous NaCl and KCl, Savelyev, Alexey and Papoian, Garegin A., JOURNAL OF PHYSICAL CHEMISTRY B, 113, 7785-7793 (2009). (DOI: 10.1021/jp9005058) (abstract)

Forced chemical mixing in immiscible alloys during severe plastic deformation at elevated temperatures, Vo, Nhon Q. and Odunuga, Samson and Bellon, Pascal and Averback, Robert S., ACTA MATERIALIA, 57, 3012-3019 (2009). (DOI: 10.1016/j.actamat.2009.03.007) (abstract)

Correlation between the elastic modulus and the intrinsic plastic behavior of metallic glasses: The roles of atomic configuration and alloy composition, Cheng, Y. Q. and Cao, A. J. and Ma, E., ACTA MATERIALIA, 57, 3253-3267 (2009). (DOI: 10.1016/j.actamat.2009.03.027) (abstract)

Strengthening effects of coherent interfaces in nanoscale metallic bilayers, Medyanik, Sergey N. and Shao, Shuai, COMPUTATIONAL MATERIALS SCIENCE, 45, 1129-1133 (2009). (DOI: 10.1016/j.commatsci.2009.01.013) (abstract)

Implementation of Green's function molecular dynamics: An extension to LAMMPS, Kong, Ling Ti and Bartels, Guido and Campana, Carlos and Denniston, Colin and Mueser, Martin H., COMPUTER PHYSICS COMMUNICATIONS, 180, 1004-1010 (2009). (DOI: 10.1016/j.cpc.2008.12.035) (abstract)

Spreading of liquid droplets on permeable polymeric surfaces, Pierce, F. and Perahia, D. and Grest, G. S., EPL, 86, (2009). (DOI: 10.1209/0295-5075/86/64004) (abstract)

Predicting EXAFS signals from shock compressed iron by use of molecular dynamics simulations, Higginbotham, Andrew and Albers, Robert C. and Germann, Timothy C. and Holian, Brad Lee and Kadau, Kai and Lomdahl, Peter S. and Murphy, William J. and Nagler, Bob and Wark, Justin S., HIGH ENERGY DENSITY PHYSICS, 5, 44-50 (2009). (DOI: 10.1016/j.hedp.2009.02.001) (abstract)

Lattice Strain Due to an Atomic Vacancy, Li, Shidong and Sellers, Michael S. and Basaran, Cemal and Schultz, Andrew J. and Kofke, David A., INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 10, 2798-2808 (2009). (DOI: 10.3390/ijms10062798) (abstract)

Radiation damage in nano-crystalline tungsten: A molecular dynamics simulation, Park, Na-Young and Cha, Pil-Ryung and Kim, Yu-Chan and Seok, Hyun-Kwang and Han, Seung-Hee and Lee, Seung-Cheol and Cho, Seungyon and Jung, Hyejin, METALS AND MATERIALS INTERNATIONAL, 15, 447-452 (2009). (DOI: 10.1007/s12540-009-0447-3) (abstract)

Shear response of the Sigma 11, < 1 1 0 > {131} symmetric tilt grain boundary studied by molecular dynamics, Wan, Liang and Wang, Shaoqing, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, (2009). (DOI: 10.1088/0965-0393/17/4/045008) (abstract)

Protected Peptide Nanoparticles: Experiments and Brownian Dynamics Simulations of the Energetics of Assembly, Chen, Ting and D'Addio, Suzanne M. and Kennedy, Michael T. and Swietlow, Aleksander and Kevrekidis, Ioannis G. and Panagiotopoulos, Athanassios Z. and Prud'homme, Robert K., NANO LETTERS, 9, 2218-2222 (2009). (DOI: 10.1021/nl803205c) (abstract)

Finite-Size Effects in Fe-Nanowire Solid-Solid Phase Transitions: A Molecular Dynamics Approach, Sandoval, Luis and Urbassek, Herbert M., NANO LETTERS, 9, 2290-2294 (2009). (DOI: 10.1021/nl9004767) (abstract)

Nonequilibrium molecular dynamics simulation of the in-plane thermal conductivity of superlattices with rough interfaces, Termentzidis, Konstantinos and Chantrenne, Patrice and Keblinski, Pawel, PHYSICAL REVIEW B, 79, (2009). (DOI: 10.1103/PhysRevB.79.214307) (abstract)

Large-scale molecular dynamics simulations of normal shock waves in dilute argon, Valentini, Paolo and Schwartzentruber, Thomas E., PHYSICS OF FLUIDS, 21, (2009). (DOI: 10.1063/1.3149866) (abstract)

A homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity with a three-body potential, Mandadapu, Kranthi K. and Jones, Reese E. and Papadopoulos, Panayiotis, JOURNAL OF CHEMICAL PHYSICS, 130, (2009). (DOI: 10.1063/1.3141982) (abstract)

Dynamics of a Glassy Polymer Nanocomposite during Active Deformation, Riggleman, Robert A. and Toepperwein, Gregory N. and Papakonstantopoulos, George J. and de Pablo, Juan J., MACROMOLECULES, 42, 3632-3640 (2009). (DOI: 10.1021/ma802865n) (abstract)

Molecular Renormalization Group Coarse-Graining of Polymer Chains: Application to Double-Stranded DNA, Savelyev, Alexey and Papoian, Garegin A., BIOPHYSICAL JOURNAL, 96, 4044-4052 (2009). (DOI: 10.1016/j.bpj.2009.02.067) (abstract)

Polymer Brushes for Surface Tuning, Uhlmann, Petra and Merlitz, Holger and Sommer, Jens-Uwe and Stamm, Manfred, MACROMOLECULAR RAPID COMMUNICATIONS, 30, 732-740 (2009). (DOI: 10.1002/marc.200900113) (abstract)

Size and surface orientation effects on thermal expansion coefficient of one-dimensional silicon nanostructures, Zhao, H. and Aluru, N. R., JOURNAL OF APPLIED PHYSICS, 105, (2009). (DOI: 10.1063/1.3126499) (abstract)

Effect of Monomeric Sequence on Mechanical Properties of P(VP-co-HEMA) Hydrogels at Low Hydration, Lee, Seung Geol and Brunello, Giuseppe F. and Jang, Seung Soon and Lee, J. Hannah and Bucknall, David G., JOURNAL OF PHYSICAL CHEMISTRY B, 113, 6604-6612 (2009). (DOI: 10.1021/jp8058867) (abstract)

Hydroelectric Voltage Generation Based on Water-Filled Single-Walled Carbon Nanotubes, Yuan, Quanzi and Zhao, Ya-Pu, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 6374+ (2009). (DOI: 10.1021/ja8093372) (abstract)

Kinetic nucleation model for free expanding water condensation plume simulations, Li, Zheng and Zhong, Jiaqiang and Levin, Deborah A. and Garrison, Barbara J., JOURNAL OF CHEMICAL PHYSICS, 130, (2009). (DOI: 10.1063/1.3129804) (abstract)

Nanofluidic Transport in Branching Nanochannels: A Molecular Sieve Based on Y-Junction Nanotubes, Liu, Ling and Chen, Xi, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 6468-6472 (2009). (DOI: 10.1021/jp900721h) (abstract)

Strain controlled thermomutability of single-walled carbon nanotubes, Xu, Zhiping and Buehler, Markus J., NANOTECHNOLOGY, 20, (2009). (DOI: 10.1088/0957-4484/20/18/185701) (abstract)

Adsorption of Nonuniformly Charged Fullerene-like Nanoparticles on Planar Polyelectrolyte Brushes in Aqueous Solutions, Hu, Yiyu and Cao, Dapeng, LANGMUIR, 25, 4965-4972 (2009). (DOI: 10.1021/la804302q) (abstract)

Nanoscale Wetting on Groove-Patterned Surfaces, Yong, Xin and Zhang, Lucy T., LANGMUIR, 25, 5045-5053 (2009). (DOI: 10.1021/la804025h) (abstract)

Molecular dynamics study of size, temperature and strain rate effects on mechanical properties of gold nanofilms, Gan, Yong and Chen, J. K., APPLIED PHYSICS A-MATERIALS SCIENCE \& PROCESSING, 95, 357-362 (2009). (DOI: 10.1007/s00339-008-4970-8) (abstract)

Effects of Isothermal and Adiabatic Thermal Loadings on Size and Strain Rate Dependence of Copper Nanowire, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, DEFENCE SCIENCE JOURNAL, 59, 252-259 (2009). (DOI: ) (abstract)

Molecular-dynamics simulations of stacking-fault-induced dislocation annihilation in prestrained ultrathin single-crystalline copper films, Kolluri, Kedarnath and Gungor, M. Rauf and Maroudas, Dimitrios, JOURNAL OF APPLIED PHYSICS, 105, (2009). (DOI: 10.1063/1.3120916) (abstract)

Effects of quenching rate on amorphous structures of Cu46Zr54 metallic glass, Wang, Jiangting and Hodgson, Peter Damian and Zhang, Jingde and Yan, Wenyi and Yang, Chunhui, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 209, 4601-4606 (2009). (DOI: 10.1016/j.jmatprotec.2008.10.048) (abstract)

A molecular dynamics simulation study of hydrated sulfonated poly(ether ether ketone) for application to polymer electrolyte membrane fuel cells: Effect of water content, Brunello, Giuseppe and Lee, Seung Geol and Jang, Seung Soon and Qi, Yue, JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY, 1, (2009). (DOI: 10.1063/1.3138922) (abstract)

Sample boundary effect in nanoindentation of nano and microscale surface structures, Lian, Jie and Wang, Junlan and Kim, Yu-Young and Greer, Julia, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 57, 812-827 (2009). (DOI: 10.1016/j.jmps.2009.01.008) (abstract)

Molecular dynamics simulation of sphere indentation in a thin copper film, Bolesta, A. V. and Fomin, V. M., PHYSICAL MESOMECHANICS, 12, 117-123 (2009). (DOI: 10.1016/j.physme.2009.07.003) (abstract)

Interatomic potentials for hydrogen in alpha-iron based on density functional theory, Ramasubramaniam, Ashwin and Itakura, Mitsuhiro and Carter, Emily A., PHYSICAL REVIEW B, 79, (2009). (DOI: 10.1103/PhysRevB.79.174101) (abstract)

Forces between functionalized silica nanoparticles in solution, Lane, J. Matthew D. and Ismail, Ahmed E. and Chandross, Michael and Lorenz, Christian D. and Grest, Gary S., PHYSICAL REVIEW E, 79, (2009). (DOI: 10.1103/PhysRevE.79.050501) (abstract)

Perimeter length and form factor in two-dimensional polymer melts, Meyer, H. and Kreer, T. and Aichele, M. and Cavallo, A. and Johner, A. and Baschnagel, J. and Wittmer, J. P., PHYSICAL REVIEW E, 79, (2009). (DOI: 10.1103/PhysRevE.79.050802) (abstract)

Interfacial Structure and Dynamics of Siloxane Systems: PDMS-Vapor and PDMS-Water, Ismail, Ahmed E. and Grest, Gary S. and Heine, David R. and Stevens, Mark J. and Tsige, Mesfin, MACROMOLECULES, 42, 3186-3194 (2009). (DOI: 10.1021/ma802805y) (abstract)

Molecular Dynamics Simulations of Water Confined between Matched Pairs of Hydrophobic and Hydrophilic Self-Assembled Monolayers, Lorenz, Christian D. and Lane, J. Matthew D. and Chandross, Michael and Stevens, Mark J. and Grest, Gary S., LANGMUIR, 25, 4535-4542 (2009). (DOI: 10.1021/la803940b) (abstract)

Molecular dynamics study of scratching velocity dependency in AFM-based nanometric scratching process, Zhang, Junjie and Sun, Tao and Yan, Yongda and Liang, Yingchun, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 505, 65-69 (2009). (DOI: 10.1016/j.msea.2008.10.049) (abstract)

Time-Temperature and Time-Concentration Superposition of Nanofilled Elastomers: A Molecular Dynamics Study, Liu, Jun and Cao, Dapeng and Zhang, Liqun and Wang, Wenchuan, MACROMOLECULES, 42, 2831-2842 (2009). (DOI: 10.1021/ma802744e) (abstract)

Aqueous Solution of bmimPF6: Ion and Solvent Effects on Structure and Dynamics, Raju, S. G. and Balasubramanian, S., JOURNAL OF PHYSICAL CHEMISTRY B, 113, 4799-4806 (2009). (DOI: 10.1021/jp8111777) (abstract)

Implementation of a Morse potential to model hydroxyl behavior in phyllosilicates, Greathouse, Jeffery A. and Durkin, Justin S. and Larentzos, James P. and Cygan, Randall T., JOURNAL OF CHEMICAL PHYSICS, 130, (2009). (DOI: 10.1063/1.3103886) (abstract)

Raman Spectroscopic Study on the Solvation of p-Aminobenzonitrile in Supercritical Water and Methanol, Osawa, K. and Hamamoto, T. and Fujisawa, T. and Terazima, M. and Sato, H. and Kimura, Y., JOURNAL OF PHYSICAL CHEMISTRY A, 113, 3143-3154 (2009). (DOI: 10.1021/jp8111606) (abstract)

Water Modeled As an Intermediate Element between Carbon and Silicon, Molinero, Valeria and Moore, Emily B., JOURNAL OF PHYSICAL CHEMISTRY B, 113, 4008-4016 (2009). (DOI: 10.1021/jp805227c) (abstract)

Toward a Simple Molecular Understanding of Sum Frequency Generation at Air-Water Interfaces, Noah-Vanhoucke, Joyce and Smith, Jared D. and Geissler, Phillip L., JOURNAL OF PHYSICAL CHEMISTRY B, 113, 4065-4074 (2009). (DOI: 10.1021/jp805928h) (abstract)

Theoretical Processing in Understanding the Structures and Properties of Layered Double Hydroxides, Ni Zhe-Ming and Xu Qian and Pan Guo-Xiang and Mao Jiang-Hong, ACTA PHYSICO-CHIMICA SINICA, 25, 792-805 (2009). (DOI: ) (abstract)

Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes, Yuan, Quanzi and Zhao, Ya-Pu, BIOMICROFLUIDICS, 3, (2009). (DOI: 10.1063/1.3158618) (abstract)

Graphitization as a precursor to wear of diamond in machining pure iron: A molecular dynamics investigation, Narulkar, R. and Bukkapatnam, S. and Raff, L. M. and Komanduri, R., COMPUTATIONAL MATERIALS SCIENCE, 45, 358-366 (2009). (DOI: 10.1016/j.commatsci.2008.10.007) (abstract)

Mechanism for the Pseudoelastic Behavior of FCC Shape Memory Nanowires, Guo, X. and Liang, W. and Zhou, M., EXPERIMENTAL MECHANICS, 49, 183-190 (2009). (DOI: 10.1007/s11340-008-9173-x) (abstract)

Enabling Ultrahigh Plastic Flow and Work Hardening in Twinned Gold Nanowires, Deng, Chuang and Sansoz, Frederic, NANO LETTERS, 9, 1517-1522 (2009). (DOI: 10.1021/nl803553b) (abstract)

Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations, Henry, Asegun and Chen, Gang, PHYSICAL REVIEW B, 79, (2009). (DOI: 10.1103/PhysRevB.79.144305) (abstract)

Strong asymmetric effect of lattice mismatch on epilayer structure in thin-film deposition, Hsiao, Pai-Yi and Tsai, Zhuo-Han and Huang, Jia-Hong and Yu, Ge-Ping, PHYSICAL REVIEW B, 79, (2009). (DOI: 10.1103/PhysRevB.79.155414) (abstract)

Parallel algorithm for spin and spin-lattice dynamics simulations, Ma, Pui-Wai and Woo, C. H., PHYSICAL REVIEW E, 79, (2009). (DOI: 10.1103/PhysRevE.79.046703) (abstract)

Conformational change path between closed and open forms of C2 domain of coagulation factor V on a two-dimensional free-energy surface, Wu, Sangwook and Lee, Chang Jun and Pedersen, Lee G., PHYSICAL REVIEW E, 79, (2009). (DOI: 10.1103/PhysRevE.79.041909) (abstract)

Strengthening and toughening by interface-mediated slip transfer reaction in nanotwinned copper, Zheng, Y. G. and Lu, J. and Zhang, H. W. and Chen, Z., SCRIPTA MATERIALIA, 60, 508-511 (2009). (DOI: 10.1016/j.scriptamat.2008.11.039) (abstract)

Are nanotwinned structures in fcc metals optimal for strength, ductility and grain stability?, Kulkarni, Yashashree and Asaro, Robert J. and Farkas, Diana, SCRIPTA MATERIALIA, 60, 532-535 (2009). (DOI: 10.1016/j.scriptamat.2008.12.007) (abstract)

Ab initio molecular dynamics simulations of properties of a-Al2O3/vacuum and a-ZrO2/vacuum vs a-Al2O3/Ge(100)(2x1) and a-ZrO2/Ge(100)(2x1) interfaces, Chagarov, Evgueni A. and Kummel, Andrew C., JOURNAL OF CHEMICAL PHYSICS, 130, (2009). (DOI: 10.1063/1.3078035) (abstract)

Nanoscale Brushes: How to Build a Smart Surface Coating, Merlitz, Holger and He, Gui-Li and Wu, Chen-Xu and Sommer, Jens-Uwe, PHYSICAL REVIEW LETTERS, 102, (2009). (DOI: 10.1103/PhysRevLett.102.115702) (abstract)

Free Energy Barrier for Molecular Motions in Bistable 2Rotaxane Molecular Electronic Devices, Kim, Hyungjun and Goddard, III, William A. and Jang, Seung Soon and Dichtel, William R. and Heath, James R. and Stoddart, J. Fraser, JOURNAL OF PHYSICAL CHEMISTRY A, 113, 2136-2143 (2009). (DOI: 10.1021/jp809213m) (abstract)

Prediction of Sorption of CO2 in Glassy Atactic Polystyrene at Elevated Pressures Through a New Computational Scheme, Spyriouni, Theodora and Boulougouris, Georgios C. and Theodorou, Doros N., MACROMOLECULES, 42, 1759-1769 (2009). (DOI: 10.1021/ma8015294) (abstract)

Comparative study of the mechanical behavior under biaxial strain of prestrained face-centered cubic metallic ultrathin films, Kolluri, Kedarnath and Gungor, M. Rauf and Maroudas, Dimitrios, APPLIED PHYSICS LETTERS, 94, (2009). (DOI: 10.1063/1.3093676) (abstract)

Effect of Tail Architecture on Self-Assembly of Amphiphiles for Polymeric Micelles, Cheng, Lisheng and Cao, Dapeng, LANGMUIR, 25, 2749-2756 (2009). (DOI: 10.1021/la803839t) (abstract)

Effect of material properties on liquid metal embrittlement in the Al-Ga system, Nam, Ho-Seok and Srolovitz, David J., ACTA MATERIALIA, 57, 1546-1553 (2009). (DOI: 10.1016/j.actamat.2008.11.041) (abstract)

Modeling the separation of macromolecules: A review of current computer simulation methods, Slater, Gary W. and Holm, Christian and Chubynsky, Mykyta V. and de Haan, Hendrick W. and Dube, Antoine and Grass, Kai and Hickey, Owen A. and Kingsburry, Christine and Sean, David and Shendruk, Tyler N. and Nhan, Lixin, ELECTROPHORESIS, 30, 792-818 (2009). (DOI: 10.1002/elps.200800673) (abstract)

Nanoscale Materials Modelling Using Neural Networks, Asproulis, Nikolaos and Drikakis, Dimitris, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 514-518 (2009). (DOI: 10.1166/jctn.2009.1062) (abstract)

Molecular dynamics study of crystal plasticity during nanoindentation in Ni nanowires, Dupont, V. and Sansoz, F., JOURNAL OF MATERIALS RESEARCH, 24, 948-956 (2009). (DOI: 10.1557/JMR.2009.0103) (abstract)

Nanoindentation of thin films: Simulations and experiments, Nair, Arun K. and Cordill, M. J. and Farkas, Diana and Gerberich, W. W., JOURNAL OF MATERIALS RESEARCH, 24, 1135-1141 (2009). (DOI: 10.1557/JMR.2009.0136) (abstract)

Martensitic transformation of Cu on Ag(001) and Cu on Au(001) studied with classical molecular dynamics, Pereira, Z. S. and da Silva, E. Z., PHYSICAL REVIEW B, 79, (2009). (DOI: 10.1103/PhysRevB.79.115404) (abstract)

Slip velocity and velocity inversion in a cylindrical Couette flow, Kim, Sangrak, PHYSICAL REVIEW E, 79, (2009). (DOI: 10.1103/PhysRevE.79.036312) (abstract)

Statistical mechanics of sum frequency generation spectroscopy for the liquid-vapor interface of dilute aqueous salt solutions, Noah-Vanhoucke, Joyce and Smith, Jared D. and Geissler, Phillip L., CHEMICAL PHYSICS LETTERS, 470, 21-27 (2009). (DOI: 10.1016/j.cplett.2009.01.028) (abstract)

Molecular dynamics simulation of mixed matrix nanocomposites containing polyimide and polyhedral oligomeric silsesquioxane (POSS), Yani, Yin and Lamm, Monica H., POLYMER, 50, 1324-1332 (2009). (DOI: 10.1016/j.polymer.2008.12.045) (abstract)

An idealized polyhedral model and geometric structure for silicon nanotubes, Lee, Richard K. F. and Cox, Barry J. and Hill, James M., JOURNAL OF PHYSICS-CONDENSED MATTER, 21, (2009). (DOI: 10.1088/0953-8984/21/7/075301) (abstract)

Strain distributions and electronic property modifications in Si/Ge axial nanowire heterostructures, Swadener, J. G. and Picraux, S. T., JOURNAL OF APPLIED PHYSICS, 105, (2009). (DOI: 10.1063/1.3077293) (abstract)

Molecular Dynamics Simulations of Solvation and Kink Site Formation at the {001} Barite-Water Interface, Stack, Andrew G., JOURNAL OF PHYSICAL CHEMISTRY C, 113, 2104-2110 (2009). (DOI: 10.1021/jp8062993) (abstract)

Interatomic potential for copper-antimony in dilute solid-solution alloys and application to single crystal dislocation nucleation, Rajgarhia, Rahul K. and Spearot, Douglas E. and Saxena, Ashok, COMPUTATIONAL MATERIALS SCIENCE, 44, 1258-1264 (2009). (DOI: 10.1016/j.commatsci.2008.08.021) (abstract)

The role of dislocations in the growth of nanosized voids in ductile failure of metals, Meyers, Marc A. and Traiviratana, Sirirat and Lubarda, V. A. and Benson, David J. and Bringa, Eduardo M., JOM, 61, 35-41 (2009). (DOI: 10.1007/s11837-009-0025-7) (abstract)

Interconnection networks for parallel molecular dynamics simulation based on hamiltonian cubic symmetric topology, Kutnar, Klavdija and Borstnik, Urban and Marusic, Dragan and Janezic, Dusanka, JOURNAL OF MATHEMATICAL CHEMISTRY, 45, 372-385 (2009). (DOI: 10.1007/s10910-008-9412-5) (abstract)

Atomistic simulations of crystal-melt interfaces in a model binary alloy: Interfacial free energies, adsorption coefficients, and excess entropy, Becker, C. A. and Olmsted, D. L. and Asta, M. and Hoyt, J. J. and Foiles, S. M., PHYSICAL REVIEW B, 79, (2009). (DOI: 10.1103/PhysRevB.79.054109) (abstract)

Shear thinning of nanoparticle suspensions, in't Veld, Pieter J. and Petersen, Matt K. and Grest, Gary S., PHYSICAL REVIEW E, 79, (2009). (DOI: 10.1103/PhysRevE.79.021401) (abstract)

Liquid crystal nanodroplets in solution, Brown, W. Michael and Petersen, Matt K. and Plimpton, Steven J. and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 130, (2009). (DOI: 10.1063/1.3058435) (abstract)

Asymmetrical reorientation of bimetallic core-shell nanowires, Ma, F. and Ma, S. L. and Xu, K. W. and Chu, Paul K., NANOTECHNOLOGY, 20, (2009). (DOI: 10.1088/0957-4484/20/4/045601) (abstract)

Coupled effect of size, strain rate, and temperature on the shape memory of a pentagonal Cu nanowire, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, NANOTECHNOLOGY, 20, (2009). (DOI: 10.1088/0957-4484/20/4/045701) (abstract)

Roles of grain boundary and dislocations at different deformation stages of nanocrystalline copper under tension, Zheng, Y. G. and Zhang, H. W. and Chen, Z. and Lu, C. and Mai, Y. -W., PHYSICS LETTERS A, 373, 570-574 (2009). (DOI: 10.1016/j.physleta.2008.12.019) (abstract)

Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation, Kim, Hyungjun and Deng, Wei-Qiao and Goddard, III, William A. and Jang, Seung Soon and Davis, Mark E. and Yan, Yushan, JOURNAL OF PHYSICAL CHEMISTRY C, 113, 819-826 (2009). (DOI: 10.1021/jp804873s) (abstract)

Electronic Structure of Disordered Conjugated Polymers: Polythiophenes, Vukmirovic, Nenad and Wang, Lin-Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 409-415 (2009). (DOI: 10.1021/jp808360y) (abstract)

Structure, Dimensions, and Entanglement Statistics of Long Linear Polyethylene Chains, Foteinopoulou, Katerina and Karayiannis, Nikos Ch. and Laso, Manuel and Kroeger, Martin, JOURNAL OF PHYSICAL CHEMISTRY B, 113, 442-455 (2009). (DOI: 10.1021/jp808287s) (abstract)

Cole-Davidson dynamics of simple chain models, Dotson, Taylor C. and Budzien, Joanne and McCoy, John D. and Adolf, Douglas B., JOURNAL OF CHEMICAL PHYSICS, 130, (2009). (DOI: 10.1063/1.3050105) (abstract)

Reversibly Switchable Polymer Brushes with Hydrophobic/Hydrophilic Behavior: A Langevin Dynamics Study, Merlitz, Holger and He, Gui-Li and Sommer, Jens-Uwe and Wu, Chen-Xu, MACROMOLECULES, 42, 445-451 (2009). (DOI: 10.1021/ma8019877) (abstract)

Structural properties of Ge/Si(001) nano-islands and AlGaN nanowires by Diffraction Anomalous Fine Structure and Multiwavelength Anomalous Diffraction, Katcho, N. A. and Richard, M. I. and Lanadre, O. and Tourbot, G. and Proietti, M. G. and Renevier, H. and Favre-Nicolin, V. and Daudin, B. and Chen, G. and Zhang, J. J. and Bauer, G., 14TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS14), PROCEEDINGS, 190, (2009). (DOI: 10.1088/1742-6596/190/1/012129) (abstract)

GPGPU Supported Cooperative Acceleration in Molecular Dynamics, Chen, Gang and Li, Guobo and Pei, Songwen and Wu, Baifeng, 2009 13TH INTERNATIONAL CONFERENCE ON COMPUTER SUPPORTED COOPERATIVE WORK IN DESIGN, , 113-118 (2009). (DOI: 10.1109/GRID.2009.5353079) (abstract)

Performance of LAMMPS Code on Intel Quad-Core Xeon, Bai, Mingze and Dou, Yusheng and Tang, Hong and Sun, Shixin, 2009 6TH IFIP INTERNATIONAL CONFERENCE ON NETWORK AND PARALLEL COMPUTING, , 156-160 (2009). (DOI: 10.1109/NPC.2009.31) (abstract)

A Metascalable Computing Framework for Large Spatiotemporal-Scale Atomistic Simulations, Nomura, Ken-ichi and Seymour, Richard and Wang, Weiqiang and Dursun, Hikmet and Kalia, Rajiv K. and Nakano, Aiichiro and Vashishta, Priya and Shimojo, Fuyuki and Yang, Lin H., 2009 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL \& DISTRIBUTED PROCESSING, VOLS 1-5, , 119-128 (2009). (DOI: ) (abstract)

Performance Analysis and Projections for Petascale Applications on Cray XT Series Systems, Alam, Sadaf R. and Barrett, Richard F. and Kuehn, Jeffery A. and Poole, Steve W., 2009 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL \& DISTRIBUTED PROCESSING, VOLS 1-5, , 2089-2096 (2009). (DOI: ) (abstract)

Parallelization Strategies for Mixed Regular-Irregular Applications on Multicore-Systems, Ruenger, Gudula and Schwind, Michael, ADVANCED PARALLEL PROCESSING TECHNOLOGIES, PROCEEDINGS, 5737, 375-388 (2009). (DOI: ) (abstract)

Molecular dynamics insight into the cointercalation of hexadecyltrimethyl-ammonium and acetate ions into smectites, Liu, Xiandong and Lu, Xiancai and Wang, Rucheng and Zhou, Huiqun and Xu, Shijin, AMERICAN MINERALOGIST, 94, 143-150 (2009). (DOI: 10.2138/am.2009.2887) (abstract)

Free Energy Correction to Rigid Body Docking : Application to the Colicin E7 and Im7 Complex, Wu, Sangwook and Chandrasekaran, Vasu and Pedersen, Lee G., COMPUTATIONAL SCIENCE - ICCS 2009, 5545, 221-228 (2009). (DOI: ) (abstract)

Dynamic Resizing of Parallel Scientific Simulations: A Case Study Using LAMMPS, Sudarsan, Rajesh and Ribbens, Calvin J. and Farkas, Diana, COMPUTATIONAL SCIENCE - ICCS 2009, PART I, 5544, 175-184 (2009). (DOI: ) (abstract)

Grain boundary diffusion of Fe in high-purity copper, Ribbe, Jens and Schmitz, Guido and Divinski, S. V., DIFFUSION IN MATERIALS - DIMAT2008, 289-292, 211-217 (2009). (DOI: ) (abstract)

Molecular-dynamics simulation of iron premelting at high pressures, Starikov, S. V. and Stegailov, V. V., DOKLADY PHYSICS, 54, 1-5 (2009). (DOI: 10.1134/S1028335809010017) (abstract)

Laser compression and fragmentation of metals, Meyers, M. A. and Jarmakani, H. and Cao, B. Y. and Wei, C. T. and Kad, B. and Remington, B. A. and Bringa, E. M. and Maddox, B. and Kalantar, D. and Eder, D. and Koniges, A., DYMAT 2009: 9TH INTERNATIONAL CONFERENCE ON THE MECHANICAL AND PHYSICAL BEHAVIOUR OF MATERIALS UNDER DYNAMIC LOADING, VOL 2, , 999-1006 (2009). (DOI: 10.1051/dymat/2009140) (abstract)

Several Modeling Issues in LED, 3D-SiP, and Nano Interconnects, Liu, Sheng and Wang, Kai and Gan, Zhiyin and Luo, Xiaobing and Song, Xiaohui and Chen, Zhaohui and Liu, Zongyuan and Yan, Han and Wei, Wei and Wang, Pei, EUROSIME 2009: THERMAL, MECHANICAL AND MULTI-PHYSICS SIMULATION AND EXPERIMENTS IN MICRO-ELECTRONICS AND MICRO-SYSTEMS, , 608-617 (2009). (DOI: ) (abstract)

MOLECULAR DYNAMICS PROBLEM INITIALIZATION AND STATISTICS COLLECTION FOR ARBITRARY GEOMETRIES, Wemhoff, Aaron P. and Haas, Geoffrey, HT2009: PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE 2009, VOL 2, , 619-625 (2009). (DOI: ) (abstract)

INTERFACIAL THERMAL RESISTANCE IN NANOSCALE HEAT TRANSFER, Balasubramanian, Ganesh and Banerjee, Soumik and Puri, Ishwar K., IMECE 2008: HEAT TRANSFER, FLUID FLOWS, AND THERMAL SYSTEMS, VOL 10, PTS A-C, , 969-973 (2009). (DOI: ) (abstract)

A Study on the Collapse of Self-Similar Hardening Behavior of Nanostructures, Gan, Yong and Chen, Zhen, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 7, 195-204 (2009). (DOI: ) (abstract)

Deformation and Stability of Copper Nanowires under Bending, Zheng, Yonggang and Zhang, Hongwu and Chen, Zhen and Jiang, Shan, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 7, 205-215 (2009). (DOI: ) (abstract)

Numerical study of segregation using multiscale models, Sun, Jin and Xiao, Heng and Gao, Donghong, INTERNATIONAL JOURNAL OF COMPUTATIONAL FLUID DYNAMICS, 23, 81-92 (2009). (DOI: 10.1080/10618560902736491) (abstract)

Alternative ways of coupling particle behaviour with fluid dynamics in mineral processing, Gao, Donghong and Herbst, John A., INTERNATIONAL JOURNAL OF COMPUTATIONAL FLUID DYNAMICS, 23, 109-118 (2009). (DOI: 10.1080/10618560902754932) (abstract)

Spherical Nanoparticle-Substrate Adhesion Interaction Simulations Utilizing Molecular Dynamics, Peri, M. D. Murthy and Cetinkaya, Cetin, JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY, 23, 1723-1738 (2009). (DOI: 10.1163/016942409X12489445844354) (abstract)

Molecular models and simulations of layered materials, Cygan, Randall T. and Greathouse, Jeffery A. and Heinz, Hendrik and Kalinichev, Andrey G., JOURNAL OF MATERIALS CHEMISTRY, 19, 2470-2481 (2009). (DOI: 10.1039/b819076c) (abstract)

Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals, Suter, James L. and Anderson, Richard L. and Greenwell, H. Christopher and Coveney, Peter V., JOURNAL OF MATERIALS CHEMISTRY, 19, 2482-2493 (2009). (DOI: 10.1039/b820445d) (abstract)

Emergence of nanoscale order in room temperature ionic liquids: simulation of symmetric 1,3-didecylimidazolium hexafluorophosphate, Raju, Srinivasa G. and Balasubramanian, Sundaram, JOURNAL OF MATERIALS CHEMISTRY, 19, 4343-4347 (2009). (DOI: 10.1039/b901018a) (abstract)

Determining materials properties of natural composites using molecular simulation, Anderson, Richard L. and Greenwell, H. Christopher and Suter, James L. and Coveney, Peter V. and Thyveetil, Mary-Ann, JOURNAL OF MATERIALS CHEMISTRY, 19, 7251-7262 (2009). (DOI: 10.1039/b909119j) (abstract)

Mesoscale flow and heat transfer modelling and its application to liquid and gas flows, Asproulis, Nikolaos and Kalweit, Marco and Shapiro, Evgeniy and Drikakis, Dimitris, JOURNAL OF NANOPHOTONICS, 3, (2009). (DOI: 10.1117/1.3269638) (abstract)

Properties of exponential many-body interatomic potentials, Ostapovets, A. and Paidar, V., KOVOVE MATERIALY-METALLIC MATERIALS, 47, 193-199 (2009). (DOI: ) (abstract)

Molecular simulation methods for soft matter, Allen, Michael P., MODELING AND SIMULATION OF NEW MATERIALS, 1091, 1-43 (2009). (DOI: ) (abstract)

Modeling of graphene-polymer interfacial mechanical behavior using molecular dynamics, Awasthi, Amnaya P. and Lagoudas, Dimitris C. and Hammerand, Daniel C., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 17, (2009). (DOI: 10.1088/0965-0393/17/1/015002) (abstract)

Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics, Bhargava, B. L. and Klein, Michael L., MOLECULAR PHYSICS, 107, 393-401 (2009). (DOI: 10.1080/00268970902810283) (abstract)

Assessing how metal-carbon interactions affect the structure of supported platinum nanoparticles, Morrow, Brian H. and Striolo, Alberto, MOLECULAR SIMULATION, 35, 795-803 (2009). (DOI: 10.1080/08927020902787812) (abstract)

Molecular dynamics simulation of the kinetic sintering of Ni and Al nanoparticles, Henz, Brian J. and Hawa, Takumi and Zachariah, Michael, MOLECULAR SIMULATION, 35, 804-811 (2009). (DOI: 10.1080/08927020902818021) (abstract)

MOLECULAR DYNAMICS SIMULATION OF NANOMETRIC MACHINING UNDER REALISTIC CUTTING CONDITIONS, Promyoo, R. and EI-Mounayri, H. and Yang, X., MSEC 2008: PROCEEDINGS OF THE ASME INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE 2008, VOL 2, , 235-243 (2009). (DOI: ) (abstract)

Explicit Treatment of Hydrogen Atoms in Thermal Simulations of Polyethylene, Henry, Asegun and Chen, Gang, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 13, 99-108 (2009). (DOI: 10.1080/15567260902834707) (abstract)

Temperature and Stress Controlled Surface Manipulation in Ni-Al Nano-Layers, Mahapatra, D. Roy and Sutrakar, Vijay Kumar and Melnik, R. V. N., NANOTECH CONFERENCE \& EXPO 2009, VOL 3, TECHNICAL PROCEEDINGS: NANOTECHNOLOGY 2009: BIOFUELS, RENEWABLE ENERGY, COATINGS FLUIDICS AND COMPACT MODELING, , 227-230 (2009). (DOI: ) (abstract)

Atomistic simulations of cross-slip nucleation at screw dislocation intersections in face-centered cubic nickel, Rao, S. I. and Dimiduk, D. M. and El-Awady, J. A. and Parthasarathy, T. A. and Uchic, M. D. and Woodward, C., PHILOSOPHICAL MAGAZINE, 89, 3351-3369 (2009). (DOI: 10.1080/14786430903286201) (abstract)

Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys, Sadigh, B. and Erhart, P. and Stukowski, A. and Caro, A., PHILOSOPHICAL MAGAZINE, 89, 3371-3391 (2009). (DOI: 10.1080/14786430903292373) (abstract)

Tensile deformation of fcc Ni as described by an EAM potential, Farkas, Diana and Patrick, Laura, PHILOSOPHICAL MAGAZINE, 89, 3435-3450 (2009). (DOI: 10.1080/14786430903299329) (abstract)

Multiscale modeling of emergent materials: biological and soft matter, Murtola, Teemu and Bunker, Alex and Vattulainen, Ilpo and Deserno, Markus and Karttunen, Mikko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 1869-1892 (2009). (DOI: 10.1039/b818051b) (abstract)

Mechanisms of water infiltration into conical hydrophobic nanopores, Liu, Ling and Zhao, Jianbing and Yin, Chun-Yang and Culligan, Patricia J. and Chen, Xi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 6520-6524 (2009). (DOI: 10.1039/b905641f) (abstract)

Nanoclusters of room temperature ionic liquids: a molecular dynamics simulation study, Sarangi, S. S. and Bhargava, B. L. and Balasubramanian, S., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 8745-8751 (2009). (DOI: 10.1039/b908339a) (abstract)

Non-bonded force field for the interaction between metals and organic molecules: a case study of olefins on aluminum, Kong, Ling-Ti and Denniston, Colin and Mueser, Martin H. and Qi, Yue, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 10195-10203 (2009). (DOI: 10.1039/b906874k) (abstract)

Computational Nanomechanics of Graphene Membranes, Perriot, Romain and Gu, Xiang and Oleynik, Ivan I., PROBING MECHANICS AT NANOSCALE DIMENSIONS, 1185, 45-50 (2009). (DOI: ) (abstract)

Thermal Conductivity of Polyethylene Chains Using Molecular Dynamics Simulations, Henry, Asegun and Chen, Gang, PROCEEDINGS OF THE 3RD ENERGY NANOTECHNOLOGY INTERNATIONAL CONFERENCE, , 75-78 (2009). (DOI: ) (abstract)

Normal Mode Analysis of a Single Polyethylene Chain, Henry, Asegun and Chen, Gang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, VOL 13, PTS A AND B, , 1157-1160 (2009). (DOI: ) (abstract)

INTERACTION OF DISLOCATIONS WITH INTERFACES IN NANOSCALE MULTILAYERED METALLIC COMPOSITES, Shao, S. and Medyanik, S. N., PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, VOL 13, PTS A AND B, , 1217-1222 (2009). (DOI: ) (abstract)

Instruction-Level Simulation of a Cluster at Scale, Leon, Edgar A. and Riesen, Rolf and Maccabe, Arthur B. and Bridges, Patrick G., PROCEEDINGS OF THE CONFERENCE ON HIGH PERFORMANCE COMPUTING NETWORKING, STORAGE AND ANALYSIS, , (2009). (DOI: ) (abstract)

Parallel Implementation of a Domain Decomposition Algorithm for Molecular Dynamics, Berhe, G. and Peters, B. and Varrette, S. and Bouvry, P., PROCEEDINGS OF THE FIRST INTERNATIONAL CONFERENCE ON PARALLEL, DISTRIBUTED AND GRID COMPUTING FOR ENGINEERING, , 105-123 (2009). (DOI: ) (abstract)

ADVANCES IN MOLECULAR DYNAMICS SIMULATIONS OF NANOTRIBOLOGY, Chandross, Michael, PROCEEDINGS OF THE STLE/ASME INTERNATIONAL JOINT TRIBOLOGY CONFERENCE 2008, , 71-72 (2009). (DOI: 10.1145/1508293.1508304) (abstract)

Nanoaggregation and Solubility of Crude Oil Asphaltenes from Molecular Dynamics Simulations, Frigerio, Francesco, RECENT ADVANCES IN BIOLOGY, BIOPHYSICS, BIOENGINEERING AND COMPUTATIONAL CHEMISTRY, , 51-57 (2009). (DOI: ) (abstract)

COHERENT THZ ELECTROMAGNETIC RADIATION EMISSION AS A SHOCK WAVE DIAGNOSTIC AND PROBE OF ULTRAFAST PHASE TRANSFORMATIONS, Reed, Evan J. and Armstrong, Michael R. and Kim, Ki-Yong and Glownia, James H. and Howard, William M. and Piner, Edwin L. and Roberts, John C., SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 647-650 (2009). (DOI: ) (abstract)

MOLECULAR DYNAMIC MODELING OF PLASTICITY OF Al AND Al-Cu ALLOYS UNDER DYNAMIC LOADING, Stegailov, Vladimir V. and Kuksin, Alexey Yu. and Norman, Genri E. and Yanilkin, Alexey V., SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 781-784 (2009). (DOI: ) (abstract)

INFLUENCE OF TEMPERATURE ON SPALL STRENGTH: ATOMISTIC SIMULATION, Zhilyaev, Peter A. and Yanilkin, Alexey V. and Kuksin, Alexey Yu. and Stegailov, Vladimir V., SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 785-788 (2009). (DOI: ) (abstract)

MICROSCOPIC THEORY AND KINETIC MODEL OF SPALL IN LIQUIDS, Pisarev, Vasily V. and Kuksin, Alexey Yu. and Norman, Genri E. and Stegailov, Vladimir V. and Yanilkin, Alexey V., SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 801-804 (2009). (DOI: ) (abstract)

MOLECULAR DYNAMICS SIMULATION OF DYNAMIC RESPONSE OF BERYLLIUM, Thompson, Aidan P. and Lane, J. Matthew D. and Desjarlais, Michael P. and Baskes, Michael I., SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 833-836 (2009). (DOI: ) (abstract)

ATOMISTIC SIMULATIONS OF DISLOCATION NUCLEATION IN ALUMINUM, Kuksin, Alexey Yu. and Yanilkin, Alexey V., SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 841-844 (2009). (DOI: ) (abstract)

LASER COMPRESSION OF NANOCRYSTALLINE METALS, Meyers, M. A. and Jarmakani, H. N. and Bringa, E. M. and Earhart, P. and Remington, B. A. and Vo, N. Q. and Wang, Y. M., SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 1051-1056 (2009). (DOI: ) (abstract)

MOLECULAR DYNAMICS SIMULATION OF SHOCK-INDUCED PHASE TRANSITION IN GERMANIUM, Lane, J. Matthew D. and Thompson, Aidan P., SHOCK COMPRESSION OF CONDENSED MATTER - 2009, PTS 1 AND 2, 1195, 1157-1160 (2009). (DOI: ) (abstract)

Computer simulation study of the materials properties of intercalated and exfoliated poly(ethylene)glycol clay nanocomposites, Suter, James L. and Coveney, Peter V., SOFT MATTER, 5, 2239-2251 (2009). (DOI: 10.1039/b822666k) (abstract)

Aqueous solutions of imidazolium ionic liquids: molecular dynamics studies, Bhargava, B. L. and Klein, Michael L., SOFT MATTER, 5, 3475-3480 (2009). (DOI: 10.1039/b908046e) (abstract)

Materials properties of clay nanocomposites: onset of negative Poisson ratio in large-scale molecular dynamics simulation, Suter, James L. and Coveney, Peter V., SOFT MATTER, 5, 3896-3904 (2009). (DOI: 10.1039/b907590a) (abstract)

A new mechanism for observation of THz acoustic waves: Coherent THz radiation emission, Reed, Evan J. and Armstrong, Michael R. and Kim, Ki-Yong and Glownia, James H. and Howard, William M. and Piner, Edwin L. and Roberts, John. C., ULTRAFAST PHENOMENA IN SEMICONDUCTORS AND NANOSTRUCTURE MATERIALS XIII, 7214, (2009). (DOI: 10.1117/12.809326) (abstract)

Cluster dynamics method for simulation of dynamic processes of continuum mechanics, Piskunov, V. N. and Davydov, I. A. and Veselov, R. A. and Voronin, B. L. and Demin, D. A. and Petrov, A. M. and Nevmerzhitskiy, N. V. and Sofronov, V. N., DYMAT 2009: 9TH INTERNATIONAL CONFERENCE ON THE MECHANICAL AND PHYSICAL BEHAVIOUR OF MATERIALS UNDER DYNAMIC LOADING, VOL 2, , 1789-1797 (2009). (DOI: 10.1051/dymat/2009252) (abstract)


2008

Multiscale simulation of nanoindentation on Ni (100) thin film, Wang, Chung-Ting and Jian, Sheng-Rui and Jang, Jason Shian-Ching and Lai, Yi-Shao and Yang, Ping-Feng, APPLIED SURFACE SCIENCE, 255, 3240-3250 (2008). (DOI: 10.1016/j.apsusc.2008.09.034) (abstract)

Coarse-Grained Simulations of Rapid Assembly Kinetics for Polystyrene-b-poly(ethylene oxide) Copolymers in Aqueous Solutions, Chen, Ting and Hynninen, Antti-Pekka and Prud'homme, Robert K. and Kevrekidis, Ioannis G. and Panagiotopoulos, Athanassios Z., JOURNAL OF PHYSICAL CHEMISTRY B, 112, 16357-16366 (2008). (DOI: 10.1021/jp805826a) (abstract)

Polyelectrolyte-Macroion Complexation in 1:1 and 3:1 Salt Contents: A Brownian Dynamics Study, Yang, Juan and Ni, Ran and Cao, Dapeng and Wang, Wenchuan, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 16505-16516 (2008). (DOI: 10.1021/jp807596v) (abstract)

Structural and Dielectric Properties of Quartz-Water Interfaces, Wander, Matthew C. F. and Clark, Aurora E., JOURNAL OF PHYSICAL CHEMISTRY C, 112, 19986-19994 (2008). (DOI: 10.1021/jp803642c) (abstract)

Nanobending of nanowires: A molecular dynamics study, Yan, Y. D. and Zhang, J. J. and Sun, T. and Fei, W. D. and Liang, Y. C. and Dong, S., APPLIED PHYSICS LETTERS, 93, (2008). (DOI: 10.1063/1.3046790) (abstract)

High Resolution Approach to the Native State Ensemble Kinetics and Thermodynamics, Wu, Sangwook and Zhuravlev, Pavel I. and Papoian, Garegin A., BIOPHYSICAL JOURNAL, 95, 5524-5532 (2008). (DOI: 10.1529/biophysj.108.136697) (abstract)

Edge-Stress-Induced Warping of Graphene Sheets and Nanoribbons, Shenoy, V. B. and Reddy, C. D. and Ramasubramaniam, A. and Zhang, Y. W., PHYSICAL REVIEW LETTERS, 101, (2008). (DOI: 10.1103/PhysRevLett.101.245501) (abstract)

Packing of poly(tetrafluoroethylene) in the liquid state: Molecular dynamics simulation and theory, Tsige, Mesfin and Curro, John G. and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 129, (2008). (DOI: 10.1063/1.3030610) (abstract)

High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations, Henry, Asegun and Chen, Gang, PHYSICAL REVIEW LETTERS, 101, (2008). (DOI: 10.1103/PhysRevLett.101.235502) (abstract)

Modelling of strain fields in quantum wires with continuum methods and molecular statics, Ramsey, J. J. and Pan, E. and Chung, P. W., JOURNAL OF PHYSICS-CONDENSED MATTER, 20, (2008). (DOI: 10.1088/0953-8984/20/48/485215) (abstract)

Atomistic simulations of tension-compression asymmetry in dislocation nucleation for copper grain boundaries, Tschopp, M. A. and Tucker, G. J. and McDowell, D. L., COMPUTATIONAL MATERIALS SCIENCE, 44, 351-362 (2008). (DOI: 10.1016/j.commatsci.2008.03.041) (abstract)

Implementing peridynamics within a molecular dynamics code, Parks, Michael L. and Lehoucq, Richard B. and Plimpton, Steven J. and Silling, Stewart A., COMPUTER PHYSICS COMMUNICATIONS, 179, 777-783 (2008). (DOI: 10.1016/j.cpc.2008.06.011) (abstract)

Premelting of iron at high pressures under conditions of contact with amorphous argon, Starikov, S. V. and Stegailov, V. V., HIGH TEMPERATURE, 46, 795-799 (2008). (DOI: 10.1134/S0018151X08060096) (abstract)

Amorphous Inclusions in Irradiated Silicon and Their Effects on Material and Device Properties, Palko, J. W. and Srour, J. R., IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 55, 2992-2999 (2008). (DOI: 10.1109/TNS.2008.2006751) (abstract)

MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations, Verstraelen, Toon and Van Houteghem, Marc and Van Speybroeck, Veronique and Waroquier, Michel, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 48, 2414-2424 (2008). (DOI: 10.1021/ci800233y) (abstract)

Limits of hardness at the nanoscale: Molecular dynamics simulations, Vo, Nhon Q. and Averback, Robert S. and Bellon, Pascal and Caro, Alfredo, PHYSICAL REVIEW B, 78, (2008). (DOI: 10.1103/PhysRevB.78.241402) (abstract)

Molecular Simulation of the Influence of Interface Faceting on the Shock Sensitivity of a Model Plastic Bonded Explosive, Shi, Yunfeng and Brenner, Donald W., JOURNAL OF PHYSICAL CHEMISTRY B, 112, 14898-14904 (2008). (DOI: 10.1021/jp805690w) (abstract)

Computer simulations of biaxial nematics, Berardi, Roberto and Muccioli, Luca and Orlandi, Silvia and Ricci, Matteo and Zannoni, Claudio, JOURNAL OF PHYSICS-CONDENSED MATTER, 20, (2008). (DOI: 10.1088/0953-8984/20/46/463101) (abstract)

A Molecular Dynamics Study of Alkaline Earth Metal-Chloride Complexation in Aqueous Solution, Larentzos, James P. and Criscenti, Louise J., JOURNAL OF PHYSICAL CHEMISTRY B, 112, 14243-14250 (2008). (DOI: 10.1021/jp802771w) (abstract)

Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12-6 and 9-6 Lennard-Jones Potentials, Heinz, Hendrik and Vaia, R. A. and Farmer, B. L. and Naik, R. R., JOURNAL OF PHYSICAL CHEMISTRY C, 112, 17281-17290 (2008). (DOI: 10.1021/jp801931d) (abstract)

Molecular dynamics simulations of shock compression of nickel: From monocrystals to nanocrystals, Jarmakani, H. N. and Bringa, E. M. and Erhart, P. and Remington, B. A. and Wang, Y. M. and Vo, N. Q. and Meyers, M. A., ACTA MATERIALIA, 56, 5584-5604 (2008). (DOI: 10.1016/j.actamat.2008.07.052) (abstract)

Computational Techniques at the Organic-Inorganic Interface in Biomineralization, Harding, John H. and Duffy, Dorothy M. and Sushko, Maria L. and Rodger, P. Mark and Quigley, David and Elliott, James A., CHEMICAL REVIEWS, 108, 4823-4854 (2008). (DOI: 10.1021/cr078278y) (abstract)

Accelerating molecular dynamics simulations using Graphics Processing Units with CUDA, Liu, Weiguo and Schmidt, Bertil and Voss, Gerrit and Mueller-Wittig, Wolfgang, COMPUTER PHYSICS COMMUNICATIONS, 179, 634-641 (2008). (DOI: 10.1016/j.cpc.2008.05.008) (abstract)

Nanoparticle formation by crosslinking a macromolecule, Liu, J. W. and Mackay, M. E. and Duxbury, P. M., EPL, 84, (2008). (DOI: 10.1209/0295-5075/84/46001) (abstract)

Atomic-Level Investigation for Surface Characteristics in a Co-Cu Multilayer System: Molecular Dynamics Simulation, Kim, Byung-Hyun and Chung, Yong-Chae, IEEE TRANSACTIONS ON MAGNETICS, 44, 2903-2906 (2008). (DOI: 10.1109/TMAG.2008.2001520) (abstract)

Size effects in indentation response of thin films at the nanoscale: A molecular dynamics study, Nair, Arun K. and Parker, Edward and Gaudreau, Peter and Farkas, Diana and Kriz, Ronald D., INTERNATIONAL JOURNAL OF PLASTICITY, 24, 2016-2031 (2008). (DOI: 10.1016/j.ijplas.2008.01.007) (abstract)

Probing Peptide Nanotube Self-Assembly at a Liquid-Liquid Interface with Coarse-Grained Molecular Dynamics, Khurana, Ekta and DeVane, Russell H. and Kohlmeyer, Axel and Klein, Michael L., NANO LETTERS, 8, 3626-3630 (2008). (DOI: 10.1021/nl801564m) (abstract)

Elasticity Size Effects in ZnO Nanowires-A Combined Experimental-Computational Approach, Agrawal, Ravi and Peng, Bei and Gdoutos, Eleftherios E. and Espinosa, Horacio D., NANO LETTERS, 8, 3668-3674 (2008). (DOI: 10.1021/nl801724b) (abstract)

Performance characteristics of biomolecular simulations on high-end systems with multi-core processors, Alam, Sadaf R. and Agarwal, Pratul K. and Vetter, Jeffrey S., PARALLEL COMPUTING, 34, 640-651 (2008). (DOI: 10.1016/j.parco.2008.05.003) (abstract)

Theoretical and computational hierarchical nanomechanics of protein materials: Deformation and fracture, Buehler, Markus J. and Keten, Sinan and Ackbarow, Theodor, PROGRESS IN MATERIALS SCIENCE, 53, 1101-1241 (2008). (DOI: 10.1016/j.pmatsci.2008.06.002) (abstract)

Effects of pressure on structure and dynamics of model elastomers: A molecular dynamics study, Liu, Jun and Wu, Sizhu and Cao, Dapeng and Zhang, Liqun, JOURNAL OF CHEMICAL PHYSICS, 129, (2008). (DOI: 10.1063/1.2996009) (abstract)

Strain-driven grain boundary motion in nanocrystalline materials, Farkas, Diana and Mohanty, Som and Monk, Joshua, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 493, 33-40 (2008). (DOI: 10.1016/j.msea.2007.06.095) (abstract)

Rheological study of polymer flow past rough surfaces with slip boundary conditions, Niavarani, Anoosheh and Priezjev, Nikolai V., JOURNAL OF CHEMICAL PHYSICS, 129, (2008). (DOI: 10.1063/1.2988496) (abstract)

Electrophoresis of ssDNA through nanoelectrode gaps from molecular dynamics: Impact of gap width and chain length, Payne, Christina M. and Zhao, Xiongce and Cummings, Peter T., JOURNAL OF PHYSICAL CHEMISTRY B, 112, 12851-12858 (2008). (DOI: 10.1021/jp802258v) (abstract)

Sample shape and temperature strongly influence the yield strength of metallic nanopillars, Cao, Ajing and Ma, E., ACTA MATERIALIA, 56, 4816-4828 (2008). (DOI: 10.1016/j.actamat.2008.05.044) (abstract)

Double bilayers and transmembrane gradients: A molecular dynamics study of a highly charged peptide, Denning, Elizabeth J. and Woolf, Thomas B., BIOPHYSICAL JOURNAL, 95, 3161-3173 (2008). (DOI: 10.1529/biophysj.108.134049) (abstract)

Asperity contacts at the nanoscale: Comparison of Ru and Au, Fortini, Andrea and Mendelev, Mikhail I. and Buldyrev, Sergey and Srolovitz, David, JOURNAL OF APPLIED PHYSICS, 104, (2008). (DOI: 10.1063/1.2991301) (abstract)

Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic Monte Carlo simulations, Ramasubramaniam, A. and Itakura, M. and Ortiz, M. and Carter, E. A., JOURNAL OF MATERIALS RESEARCH, 23, 2757-2773 (2008). (DOI: 10.1557/JMR.2008.0340) (abstract)

Atomistic simulation of the effect of Ga on crack tip opening in Al bicrystals, Namilae, S. and Radhakrishnan, B. and Morris, J. R., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 16, (2008). (DOI: 10.1088/0965-0393/16/7/075001) (abstract)

Solid-liquid phase equilibria from free-energy perturbation calculations, Angioletti-Uberti, Stefano and Asta, Mark and Finnis, Mike W. and Lee, P. D., PHYSICAL REVIEW B, 78, (2008). (DOI: 10.1103/PhysRevB.78.134203) (abstract)

Grain boundary motion assisted via radiation cascades in bcc Fe, Campana, Carlos and Boyle, K. P. and Miller, Ronald E., PHYSICAL REVIEW B, 78, (2008). (DOI: 10.1103/PhysRevB.78.134114) (abstract)

Dislocation-assisted grain growth in nanocrystalline copper under large deformation, Ma, Xin Ling and Yang, Wei, SCRIPTA MATERIALIA, 59, 792-795 (2008). (DOI: 10.1016/j.scriptamat.2008.06.022) (abstract)

Computational exploration of polymer nanocomposite mechanical property modification via cross-linking topology, Lacevic, Naida and Gee, Richard H. and Saab, Andrew and Maxwell, Robert, JOURNAL OF CHEMICAL PHYSICS, 129, (2008). (DOI: 10.1063/1.2980044) (abstract)

Nanopatterns in tethered membranes of weakly charged chains with hydrophobic backbones, Zhang, Dongsheng and de la Cruz, M. Olvera, MACROMOLECULES, 41, 6612-6614 (2008). (DOI: 10.1021/ma8011619) (abstract)

A molecular dynamics study of epoxy-based networks: Cross-linking procedure and prediction of molecular and material properties, Varshney, Vikas and Patnaik, Soumya S. and Roy, Ajit K. and Farmer, Barry L., MACROMOLECULES, 41, 6837-6842 (2008). (DOI: 10.1021/ma801153e) (abstract)

Surface-controlled dislocation multiplication in metal micropillars, Weinberger, Christopher R. and Cai, Wei, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 105, 14304-14307 (2008). (DOI: 10.1073/pnas.0806118105) (abstract)

Molecular dynamics simulations of nanoscratching of 3C SiC, Noreyan, A. and Amar, J. G., WEAR, 265, 956-962 (2008). (DOI: 10.1016/j.wear.2008.02.020) (abstract)

Role of host layer flexibility in DNA guest intercalation revealed by computer simulation of layered nanomaterials, Thyveetil, Mary-Ann and Coveney, Peter V. and Greenwell, H. Christopher and Suter, James L., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 12485-12495 (2008). (DOI: 10.1021/ja8037068) (abstract)

Effect of the bridging conformation of polyelectrolytes on the static and dynamic behavior of macroions, Hu, Yiyu and Ni, Ran and Cao, Dapeng and Wang, Wenchuan, LANGMUIR, 24, 10138-10144 (2008). (DOI: 10.1021/la801957j) (abstract)

Unsteady nanoscale thermal transport across a solid-fluid interface, Balasubramanian, Ganesh and Banerjee, Soumik and Puri, Ishwar K., JOURNAL OF APPLIED PHYSICS, 104, (2008). (DOI: 10.1063/1.2978245) (abstract)

Molecular structure and dynamics in thin water films at the silica and graphite surfaces, Argyris, Dimitrios and Tummala, Naga Rajesh and Striolo, Alberto and Cole, David R., JOURNAL OF PHYSICAL CHEMISTRY C, 112, 13587-13599 (2008). (DOI: 10.1021/jp803234a) (abstract)

Void growth in metals: Atomistic calculations, Traiviratana, Sirirat and Bringa, Eduardo M. and Benson, David J. and Meyers, Marc A., ACTA MATERIALIA, 56, 3874-3886 (2008). (DOI: 10.1016/j.actamat.2008.03.047) (abstract)

Accurate and efficient methods for modeling colloidal mixtures in an explicit solvent using molecular dynamics, in't Veld, Pieter J. and Plimpton, Steven J. and Grest, Gary S., COMPUTER PHYSICS COMMUNICATIONS, 179, 320-329 (2008). (DOI: 10.1016/j.cpc.2008.03.005) (abstract)

Effects of polymer modification on properties and microstructure of model asphalt systems, Zhang, Liqun and Greenfield, Michael L., ENERGY \& FUELS, 22, 3363-3375 (2008). (DOI: 10.1021/ef700699p) (abstract)

Coarse-grained molecular dynamics simulations of ionic polymer networks, Dirama, T. E. and Varshney, V. and Anderson, K. L. and Shumaker, J. A. and Johnson, J. A., MECHANICS OF TIME-DEPENDENT MATERIALS, 12, 205-220 (2008). (DOI: 10.1007/s11043-008-9058-5) (abstract)

Nanoscale fluid transport: Size and rate effects, Chen, Xi and Cao, Guoxin and Han, Aijie and Punyamurtula, Venkata K. and Liu, Ling and Culligan, Patricia J. and Kim, Taewan and Qiao, Yu, NANO LETTERS, 8, 2988-2992 (2008). (DOI: 10.1021/nl802046b) (abstract)

Atomistic simulation study of the structure and dynamics of a faceted crystal-melt interface, Buta, Dorel and Asta, Mark and Hoyt, Jeffrey J., PHYSICAL REVIEW E, 78, (2008). (DOI: 10.1103/PhysRevE.78.031605) (abstract)

Nonaffine deformation of inherent structure as a static signature of cooperativity in supercooled liquids, Del Gado, Emanuela and Ilg, Patrick and Kroeger, Martin and Oettinger, Hans Christian, PHYSICAL REVIEW LETTERS, 101, (2008). (DOI: 10.1103/PhysRevLett.101.095501) (abstract)

Hydrogen-bond dynamics for water confined in carbon tetrachloride-acetone mixtures, Tummala, Naga Rajesh and Striolo, Alberto, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 10675-10683 (2008). (DOI: 10.1021/jp803511f) (abstract)

Atomistic simulation of the sorption of small gas molecules in polyisobutylene, Tsolou, Georgia and Mavrantzas, Vlasis G. and Makrodimitri, Zoi A. and Economou, Ioannis G. and Gani, Rafiqul, MACROMOLECULES, 41, 6228-6238 (2008). (DOI: 10.1021/ma8007652) (abstract)

Formation of stable ultra-thin pentagon Cu nanowires under high strain rate loading, Sutrakar, Vijay Kumar and Mahapatra, D. Roy, JOURNAL OF PHYSICS-CONDENSED MATTER, 20, (2008). (DOI: 10.1088/0953-8984/20/33/335206) (abstract)

Chain expulsion out of dense polymer brushes, Merlitz, Holger and He, Gui-Li and Sommer, Jens-Uwe and Wu, Chen-Xu, MACROMOLECULAR THEORY AND SIMULATIONS, 17, 171-179 (2008). (DOI: 10.1002/mats.200700075) (abstract)

Conformation of a spherical polyelectrolyte brush in the presence of oppositely charged linear polyelectrolytes, Ni, Ran and Cao, Dapeng and Wang, Wenchuan and Jusufi, Arben, MACROMOLECULES, 41, 5477-5484 (2008). (DOI: 10.1021/ma800827x) (abstract)

Engineering molecular mechanics: an efficient static high temperature molecular simulation technique, Subramaniyan, Arun K. and Sun, C. T., NANOTECHNOLOGY, 19, (2008). (DOI: 10.1088/0957-4484/19/28/285706) (abstract)

The importance of polarizability in the modeling of solubility: Quantifying the effect of solute polarizability on the solubility of small nonpolar solutes in popular models of water, Dyer, Peter J. and Docherty, Hugh and Cummings, Peter T., JOURNAL OF CHEMICAL PHYSICS, 129, (2008). (DOI: 10.1063/1.2953324) (abstract)

Molecular dynamics of ionic transport and electrokinetic effects in realistic silica channels, Lorenz, Christian D. and Crozier, Paul S. and Anderson, Joshua A. and Travesset, Alex, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 10222-10232 (2008). (DOI: 10.1021/jp711510k) (abstract)

Surface instabilities of monodisperse and densely grafted polymer brushes, Merlitz, Holger and He, Gui-Li and Wu, Chen-Xu and Sommer, Jens-Uwe, MACROMOLECULES, 41, 5070-5072 (2008). (DOI: 10.1021/ma800163a) (abstract)

Atomic-scale time and space resolution of terahertz frequency acoustic waves, Reed, Evan J. and Armstrong, Michael R. and Kim, Ki-Yong and Glownia, James H., PHYSICAL REVIEW LETTERS, 101, (2008). (DOI: 10.1103/PhysRevLett.101.014302) (abstract)

Simulation of the mechanical strength of a single collagen molecule, Veld, Pieter J. in't and Stevens, Mark J., BIOPHYSICAL JOURNAL, 95, 33-39 (2008). (DOI: 10.1529/biophysj.107.120659) (abstract)

Molecular dynamics simulation of the water structure in nano-pores between kaolinite (001) surfaces, Lu, Xiancai and Liu, Xiandong and Zhang, Linye and Liu, Qing and Yang, Kan, GEOCHIMICA ET COSMOCHIMICA ACTA, 72, A571 (2008). (DOI: ) (abstract)

Parallel computing experiences with CUDA, Garland, Michael and Le Grand, Scott and Nickolls, John and Anderson, Joshua and Hardwick, Jim and Morton, Scott and Phillips, Everett and Zhang, Yao and Volkov, Vasily, IEEE MICRO, 28, 13-27 (2008). (DOI: 10.1109/MM.2008.57) (abstract)

Continuum interpretation of virial stress in molecular simulations, Subramaniyan, Arun K. and Sun, C. T., INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 45, 4340-4346 (2008). (DOI: 10.1016/j.ijsolstr.2008.03.016) (abstract)

ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks, Verstraelen, T. and Van Speybroeck, V. and Waroquier, M., JOURNAL OF CHEMICAL INFORMATION AND MODELING, 48, 1530-1541 (2008). (DOI: 10.1021/ci8000748) (abstract)

Non-Equilibrium Molecular Dynamics Simulation of Nanojet Injection with Adaptive-Spatial Decomposition Parallel Algorithm, Shin, Hyun-ho and Yoon, Woong-sup, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 8, 3661-3673 (2008). (DOI: 10.1166/jnn.2008.012) (abstract)

Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations, Cawkwell, M. J. and Sewell, Thomas D. and Zheng, Lianqing and Thompson, Donald L., PHYSICAL REVIEW B, 78, (2008). (DOI: 10.1103/PhysRevB.78.014107) (abstract)

Metastability of multitwinned Ag nanorods: Molecular dynamics study, Monk, J. and Hoyt, J. J. and Farkas, D., PHYSICAL REVIEW B, 78, (2008). (DOI: 10.1103/PhysRevB.78.024112) (abstract)

Molecular dynamics simulations of the Debye-Waller effect in shocked copper, Murphy, William J. and Higginbotham, Andrew and Wark, Justin S. and Park, Nigel, PHYSICAL REVIEW B, 78, (2008). (DOI: 10.1103/PhysRevB.78.014109) (abstract)

Alternating starvation of dislocations during plastic yielding in metallic nanowires, Cao, Ajing and Wei, Yueguang and Mao, Scott X., SCRIPTA MATERIALIA, 59, 219-222 (2008). (DOI: 10.1016/j.scriptamat.2008.03.010) (abstract)

Evolution of displacements and strains in sheared amorphous solids, Maloney, Craig E. and Robbins, Mark O., JOURNAL OF PHYSICS-CONDENSED MATTER, 20, (2008). (DOI: 10.1088/0953-8984/20/24/244128) (abstract)

Molecular simulation of the carbon nanotube growth mode during catalytic synthesis, Banerjee, Soumik and Naha, Sayangdev and Puri, Ishwar K., APPLIED PHYSICS LETTERS, 92, (2008). (DOI: 10.1063/1.2945798) (abstract)

Interfacial properties of semifluorinated alkane diblock copolymers, Pierce, Flint and Tsige, Mesfin and Borodin, Oleg and Perahia, Dvora and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 128, (2008). (DOI: 10.1063/1.2924120) (abstract)

Water penetration of damaged self-assembled monolayers, Lane, J. Matthew D. and Chandross, Michael and Lorenz, Christian D. and Stevens, Mark J. and Grest, Gary S., LANGMUIR, 24, 5734-5739 (2008). (DOI: 10.1021/la703492j) (abstract)

Nanoparticle ordering via functionalized block copolymers in solution, Sknepnek, Rastko and Anderson, Joshua A. and Lamm, Monica H. and Schmalian, Joerg and Travesset, Alex, ACS NANO, 2, 1259-1265 (2008). (DOI: 10.1021/nn8001449) (abstract)

A biophysical perspective on the cellulosome: new opportunities for biomass conversion, Ding, Shi-You and Xu, Qi and Crowley, Michael and Zeng, Yining and Nimlos, Mark and Lamed, Raphael and Bayer, Edward A. and Himmel, Michael E., CURRENT OPINION IN BIOTECHNOLOGY, 19, 218-227 (2008). (DOI: 10.1016/j.copbio.2008.04.008) (abstract)

Accelerating molecular dynamics simulations with reconfigurable computers, Scrofano, Ronald and Gokhale, Maya B. and Trouw, Frans and Prasanna, Viktor K., IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 19, 764-778 (2008). (DOI: 10.1109/TPDS.2007.70777) (abstract)

Thermodynamic and mechanical properties of epoxy resin DGEBF crosslinked with DETDA by molecular dynamics, Tack, Jeremy L. and Ford, David M., JOURNAL OF MOLECULAR GRAPHICS \& MODELLING, 26, 1269-1275 (2008). (DOI: 10.1016/j.jmgm.2007.12.001) (abstract)

An examination of surface stress effects and deformation mechanisms in Al-Cu nanowires, Zheng, B. and Wang, Y. N. and Qi, M. and Chen, C. L., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 16, (2008). (DOI: 10.1088/0965-0393/16/4/045005) (abstract)

An all-atom simulation study of the ordering of liquid squalane near a solid surface, Tsige, Mesfin and Patnaik, Soumya S., CHEMICAL PHYSICS LETTERS, 457, 357-361 (2008). (DOI: 10.1016/j.cplett.2008.04.026) (abstract)

On Brownian dynamics simulation of nanoparticle aggregation, Markutsya, Sergiy and Subramaniam, Shankar and Vigil, R. Dennis and Fox, Rodney O., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 47, 3338-3345 (2008). (DOI: 10.1021/ie0711168) (abstract)

Water in nanoconfinement between hydrophilic self-assembled monolayers, Lane, J. Matthew D. and Chandross, Michael and Stevens, Mark J. and Grest, Gary S., LANGMUIR, 24, 5209-5212 (2008). (DOI: 10.1021/la704005v) (abstract)

Micellar crystals in solution from molecular dynamics simulations, Anderson, J. A. and Lorenz, C. D. and Travesset, A., JOURNAL OF CHEMICAL PHYSICS, 128, (2008). (DOI: 10.1063/1.2913522) (abstract)

Rheological complexity in simple chain models, Dotson, Taylor C. and Heffernan, Julieanne V. and Budzien, Joanne and Dotson, Keenan T. and Avila, Francisco and Limmer, David T. and McCoy, Daniel T. and McCoy, John D. and Adolf, Douglas B., JOURNAL OF CHEMICAL PHYSICS, 128, (2008). (DOI: 10.1063/1.2912054) (abstract)

Platinum nanoparticles on carbonaceous materials: the effect of support geometry on nanoparticle mobility, morphology, and melting, Morrow, Brian H. and Striolo, Alberto, NANOTECHNOLOGY, 19, (2008). (DOI: 10.1088/0957-4484/19/19/195711) (abstract)

Molecular simulation of the effect of temperature and architecture on polyethylene barrier properties, Gestoso, Patricia and Karayiannis, Nikos Ch., JOURNAL OF PHYSICAL CHEMISTRY B, 112, 5646-5660 (2008). (DOI: 10.1021/jp073676q) (abstract)

Molecular dynamics study of liquid metal infiltration during brazing, Webb, III, E. B. and Hoyt, J. J., ACTA MATERIALIA, 56, 1802-1812 (2008). (DOI: 10.1016/j.actamat.2007.12.060) (abstract)

Molecular dynamics simulations of dislocations and nanocrystals, Stewart, David and Cheong, Ke-Shen, CURRENT APPLIED PHYSICS, 8, 494-497 (2008). (DOI: 10.1016/j.cap.2007.10.044) (abstract)

General purpose molecular dynamics simulations fully implemented on graphics processing units, Anderson, Joshua A. and Lorenz, Chris D. and Travesset, A., JOURNAL OF COMPUTATIONAL PHYSICS, 227, 5342-5359 (2008). (DOI: 10.1016/j.jcp.2008.01.047) (abstract)

Molecular dynamics study on nanoparticle diffusion in polymer melts: A test of the Stokes-Einstein law, Liu, Jun and Cao, Dapeng and Zhang, Liqun, JOURNAL OF PHYSICAL CHEMISTRY C, 112, 6653-6661 (2008). (DOI: 10.1021/jp800474t) (abstract)

Influence of single crystal orientation on homogeneous dislocation nucleation under uniaxial loading, Tschopp, M. A. and McDowell, D. L., JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 56, 1806-1830 (2008). (DOI: 10.1016/j.jmps.2007.11.012) (abstract)

Reconsideration of continuum thermomechanical quantities in atomic scale simulations, Webb, III, Edmund B. and Zimmerman, Jonathan A. and Seel, Steven C., MATHEMATICS AND MECHANICS OF SOLIDS, 13, 221-266 (2008). (DOI: 10.1177/1081286507086899) (abstract)

Grain boundary effects on plastic deformation and fracture mechanisms in Cu nanowires: Molecular dynamics simulations, Cao, Ajing and Wei, Yueguang and Ma, En, PHYSICAL REVIEW B, 77, (2008). (DOI: 10.1103/PhysRevB.77.195429) (abstract)

Coupling strategies for hybrid molecular-continuum simulation methods, Kalweit, M. and Drikakis, D., PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 222, 797-806 (2008). (DOI: 10.1243/09544062JMES716) (abstract)

Molecular simulation of permeation through alkyl-functionalized mesoporous ceramic membranes, Aydogmus, Turkan and Ford, David M., JOURNAL OF MEMBRANE SCIENCE, 314, 173-182 (2008). (DOI: 10.1016/j.memsci.2008.01.047) (abstract)

Self-assembled ordered polymer nanocomposites directed by attractive particles, Knorowski, C. D. and Anderson, J. A. and Travesset, A., JOURNAL OF CHEMICAL PHYSICS, 128, (2008). (DOI: 10.1063/1.2907744) (abstract)

Simulation of the adsorption of nucleotide monophosphates on carbon nanotubes in aqueous solution, Frischknecht, Amalie L. and Martin, Marcus G., JOURNAL OF PHYSICAL CHEMISTRY C, 112, 6271-6278 (2008). (DOI: 10.1021/jp077522m) (abstract)

Molecular dynamics analysis of multiple site growth and coalescence effects on homogeneous and heterogeneous nucleations, Suh, D. and Yoon, W. and Shibahara, M. and Jung, S., JOURNAL OF CHEMICAL PHYSICS, 128, (2008). (DOI: 10.1063/1.2904459) (abstract)

Force field validation for molecular dynamics simulations of IRMOF-1 and other isoreticular zinc carboxylate coordination polymers, Greathouse, Jeffery A. and Allendorf, Mark D., JOURNAL OF PHYSICAL CHEMISTRY C, 112, 5795-5802 (2008). (DOI: 10.1021/jp076853w) (abstract)

Review of fluid slip over superhydrophobic surfaces and its dependence on the contact angle, Voronov, Roman S. and Papavassiliou, Dimitrios V. and Lee, Lloyd L., INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH, 47, 2455-2477 (2008). (DOI: 10.1021/ie0712941) (abstract)

Enhancement in hydrogen storage in carbon nanotubes under modified conditions, Banerjee, Soumik and Puri, Ishwar K., NANOTECHNOLOGY, 19, (2008). (DOI: 10.1088/0957-4484/19/15/155702) (abstract)

Computer simulation study of the structural stability and materials properties of DNA-intercalated layered double hydroxides, Thyveetil, Mary-Ann and Coveney, Peter V. and Greenwell, H. Chris and Suter, James L., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 4742-4756 (2008). (DOI: 10.1021/ja077679s) (abstract)

Surface tension and surface orientation of perfluorinated alkanes, Tsige, Mesfin and Grest, Gary S., JOURNAL OF PHYSICAL CHEMISTRY C, 112, 5029-5035 (2008). (DOI: 10.1021/jp710678w) (abstract)

Discrete element simulation of liquid-particle flows, Apostolou, K. and Hrymak, A. N., COMPUTERS \& CHEMICAL ENGINEERING, 32, 841-856 (2008). (DOI: 10.1016/j.compchemeng.2007.03.018) (abstract)

Effects of layer-charge distribution on the thermodynamic and microscopic properties of Cs-smectite, Liu, Xiandong and Lu, Xiancai and Wang, Rucheng and Zhou, Huiqun, GEOCHIMICA ET COSMOCHIMICA ACTA, 72, 1837-1847 (2008). (DOI: 10.1016/j.gca.2008.01.028) (abstract)

Molecular dynamics study on low-energy sputtering properties of MgO surfaces, Ahn, Hyo-Shin and Kim, Tae-Eun and Cho, Eunae and Ji, Miran and Lee, Choong-Ki and Han, Seungwu and Cho, Youngmi and Kim, Changwook, JOURNAL OF APPLIED PHYSICS, 103, (2008). (DOI: 10.1063/1.2899182) (abstract)

The angle of repose of spherical grains in granular Hele-Shaw cells: a molecular dynamics study, Maleki, Hamed and Ebrahimi, Fatemeh and Oskoee, Ehsan Nedaaee, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, , (2008). (DOI: 10.1088/1742-5468/2008/04/P04026) (abstract)

Computer simulation of architectural and molecular weight effects on the assembly of amphiphilic linear-dendritic block copolymers in solution, Suek, Nicholas W. and Lamm, Monica H., LANGMUIR, 24, 3030-3036 (2008). (DOI: 10.1021/la703006w) (abstract)

Quantitative description of plastic deformation in nanocrystalline Cu: Dislocation glide versus grain boundary sliding, Vo, N. Q. and Averback, R. S. and Bellon, P. and Odunuga, S. and Caro, A., PHYSICAL REVIEW B, 77, (2008). (DOI: 10.1103/PhysRevB.77.134108) (abstract)

Interface-induced pseudoelastic behavior in Bi-metal multilayer nanowires, Ma, Fei and Ma, Sheng-Li and Xu, Ke-Wei and Chu, Paul K., APPLIED PHYSICS LETTERS, 92, (2008). (DOI: 10.1063/1.2902293) (abstract)

Factors influencing deformation stability of binary glasses, Murali, P. and Ramamurty, U. and Shenoy, Vijay B., JOURNAL OF CHEMICAL PHYSICS, 128, (2008). (DOI: 10.1063/1.2839300) (abstract)

Surface stability of platinum nanoparticles surrounded by high-index facets, Ma, Fei and Ma, Sheng-Li and Xu, Ke-Wei and Chu, Paul K., JOURNAL OF PHYSICAL CHEMISTRY C, 112, 3247-3251 (2008). (DOI: 10.1021/jp077324v) (abstract)

Hydrogen bonding and binding of polybasic residues with negatively charged mixed lipid monolayers, Lorenz, Christian D. and Faraudo, Jordi and Travesset, Alex, LANGMUIR, 24, 1654-1658 (2008). (DOI: 10.1021/la703550t) (abstract)

Parallel algorithms for molecular dynamics with induction forces, Li, Jianhui and Zhou, Zhongwu and Sadus, Richard J., COMPUTER PHYSICS COMMUNICATIONS, 178, 384-392 (2008). (DOI: 10.1016/j.cpc.2007.09.012) (abstract)

An evaluation of the oak ridge national laboratory Cray XT3, Alam, Sadaf R. and Barrett, Richard F. and Fahey, Mark R. and Kuehn, Jeffery A. and Messer, O. E. Bronson and Mills, Richard T. and Roth, Philip C. and Vetter, Jeffrey S. and Worley, Patrick H., INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 22, 52-80 (2008). (DOI: 10.1177/1094342007085019) (abstract)

Melting and vaporization of Cu and Ni films during electron-beam heating, Sanchez, Jaime A. and Menguc, M. Pinar, JOURNAL OF APPLIED PHYSICS, 103, (2008). (DOI: 10.1063/1.2890423) (abstract)

Granular flow in a rapidly rotated system with fixed walls, Corwin, Eric I., PHYSICAL REVIEW E, 77, (2008). (DOI: 10.1103/PhysRevE.77.031308) (abstract)

Role of counterion condensation in the self-assembly of SDS surfactants at the water-graphite interface, Tummala, Naga Rajesh and Striolo, Alberto, JOURNAL OF PHYSICAL CHEMISTRY B, 112, 1987-2000 (2008). (DOI: 10.1021/jp077678m) (abstract)

Simulations of nanotribology with realistic probe tip models, Chandross, Michael and Lorenz, Christian D. and Stevens, Mark J. and Grest, Gary S., LANGMUIR, 24, 1240-1246 (2008). (DOI: 10.1021/la702323y) (abstract)

Aqueous electrolytes near hydrophobic surfaces: Dynamic effects of ion specificity and hydrodynamic slip, Huang, David M. and Cottin-Bizonne, Cecile and Ybert, Christophe and Bocquet, Lyderic, LANGMUIR, 24, 1442-1450 (2008). (DOI: 10.1021/la7021787) (abstract)

Molecular dynamics simulation of ss-DNA translocation between copper nanoelectrodes incorporating electrode charge dynamics, Payne, Christina M. and Zhao, Xiongce and Vlcek, Lukas and Cummings, Peter T., JOURNAL OF PHYSICAL CHEMISTRY B, 112, 1712-1717 (2008). (DOI: 10.1021/jp077483e) (abstract)

Large-scale numerical investigation of solids mixing in a V-blender using the discrete element method, Lemieux, A. and Leonard, G. and Doucet, J. and Leclaire, L. -A. and Viens, F. and Chaouki, J. and Bertrand, F., POWDER TECHNOLOGY, 181, 205-216 (2008). (DOI: 10.1016/j.powtec.2006.12.009) (abstract)

Mechano-chemical stability of gold nanoparticles coated with alkanethiolate SAMs, Henz, Brian J. and Hawa, Takurni and Zachariah, Michael R., LANGMUIR, 24, 773-783 (2008). (DOI: 10.1021/la7024473) (abstract)

Molecular dynamics study of size effects and deformation of thin films due to nanoindentation, Nair, Arun K. and Farkas, Diana and Kriz, Ronald D., CMES-COMPUTER MODELING IN ENGINEERING \& SCIENCES, 24, 239-248 (2008). (DOI: ) (abstract)

Atomistic calculations of interface elastic properties in noncoherent metallic bilayers, Mi, Changwen and Jun, Sukky and Kouris, Demitris A. and Kim, Sung Youb, PHYSICAL REVIEW B, 77, (2008). (DOI: 10.1103/PhysRevB.77.075425) (abstract)

Simulated anchoring of a nematic liquid crystal at a polymer surface, Hamaneh, M. B. and Taylor, P. L., PHYSICAL REVIEW E, 77, (2008). (DOI: 10.1103/PhysRevE.77.021707) (abstract)

Formation of two conjoint fivefold deformation twins in copper nanowires with molecular dynamics simulation, Zheng, Y. G. and Zhang, H. W. and Chen, Z. and Wang, L. and Zhang, Z. Q. and Wang, J. B., APPLIED PHYSICS LETTERS, 92, (2008). (DOI: 10.1063/1.2839581) (abstract)

Heterogeneous directional mobility in the early stages of polymer crystallization, Lacevic, Naida and Fried, Laurence E. and Gee, Richard H., JOURNAL OF CHEMICAL PHYSICS, 128, (2008). (DOI: 10.1063/1.2813896) (abstract)

Simulation of liquid Rb by the methods of classical and first-principle molecular dynamics and statistical geometrical analysis of the atomic structure models using the Voronoi-Delaunay method, Vorontsov, A. G. and Mirzoev, A. A. and Kuts, D. and Gelchinski, B. R. and Mirzoev, Jr., A. A., 13TH INTERNATIONAL CONFERENCE ON LIQUID AND AMORPHOUS METALS, 98, U412-U415 (2008). (DOI: 10.1088/1742-6596/98/4/042023) (abstract)

High-Throughput Pairwise Point Interactions in Anton, a Specialized Machine for Molecular Dynamics Simulation, Larson, Richard H. and Salmon, John K. and Dror, Ron O. and Deneroff, Martin M. and Young, Cliff and Grossman, J. P. and Shan, Yibing and Klepeis, John L. and Shaw, David E., 2008 IEEE 14TH INTERNATIONAL SYMPOSIUM ON HIGH PEFORMANCE COMPUTER ARCHITECTURE, , 303-314 (2008). (DOI: ) (abstract)

Impact of multicores on large-scale molecular dynamics simulations, Alam, Sadaf R. and Agarwal, Pratul K. and Hampton, Scott S. and Ong, Hong and Vetter, Jeffrey S., 2008 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL \& DISTRIBUTED PROCESSING, VOLS 1-8, , 544-550 (2008). (DOI: ) (abstract)

MUPHY: A parallel high performance multi physics/scale code, Bernaschi, Massimo and Succi, Sauro and Fyta, Maria and Kaxiras, Efthimios and Melchionna, Simone and Sircar, Jayanta K., 2008 IEEE INTERNATIONAL SYMPOSIUM ON PARALLEL \& DISTRIBUTED PROCESSING, VOLS 1-8, , 2937-2944 (2008). (DOI: ) (abstract)

Numerical analysis of nanograin collision by classical molecular dynamics, Ohnishi, N. and Bringa, E. M. and Remington, B. A. and Gilmer, G. and Minich, R. and Yamaguchi, Y. and Tielens, A. G. G. M., 5TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA2007), 112, (2008). (DOI: 10.1088/1742-6596/112/4/042017) (abstract)

RECENT ADVANCES IN THE FIELD OF INTEGRAL EQUATION THEORIES: BRIDGE FUNCTIONS AND APPLICATIONS TO CLASSICAL FLUIDS, Bomont, Jean-Marc, ADVANCES IN CHEMICAL PHYSICS, VOL 139, 139, 1-83 (2008). (DOI: 10.1002/9780470259498.ch1) (abstract)

Atomistic modeling size dependence of nano-voided copper yielding under uniaxial tension, Zhao, K. J. and Chen, C., ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2008, , 338-341 (2008). (DOI: ) (abstract)

Application of discrete molecular dynamics to protein folding and aggregation, Buldyrev, S. V., ASPECTS OF PHYSICAL BIOLOGY: BIOLOGICAL WATER, PROTEIN SOLUTIONS, TRANSPORT AND REPLICATION, 752, 97-131 (2008). (DOI: 10.1007/978-3-540-78765-5-5) (abstract)

Understanding behavior of machining interface and dielectric molecular medium in nanoscale electro-machining, Kalyanasundaram, V. and Virwani, K. R. and Spearot, D. E. and Malshe, A. P. and Rajurkar, K. P., CIRP ANNALS-MANUFACTURING TECHNOLOGY, 57, 199-202 (2008). (DOI: 10.1016/j.cirp.2008.03.011) (abstract)

Molecular simulations of nanoparticles in an explicit solvent, Grest, Gary S. and in't Veld, Pieter J. and Lechman, Jeremy B., COMPLEX SYSTEMS, 982, 304-311 (2008). (DOI: ) (abstract)

Blue Matter: Scaling of N-body simulations to one atom per node, Fitch, Blake G. and Rayshubskiy, Aleksandr and Eleftheriou, Maria and Ward, T. J. Christopher and Giampapa, Mark and Pitman, Michael C. and Pitera, Jed and Swope, William C. and Germain, Robert S., COMPUTATIONAL MODELING OF MEMBRANE BILAYERS, 60, 159-180 (2008). (DOI: 10.1016/S1063-5823(08)00006-9) (abstract)

Application performance tuning for clusters with ccNUMA nodes, Kayi, Abdullah and Kornkven, Edward and El-Ghazawi, Tarek and Newby, Greg, CSE 2008:11TH IEEE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE AND ENGINEERING, PROCEEDINGS, , 245-252 (2008). (DOI: ) (abstract)

Molecular dynamics simulations of homogeneous solids using multi-layered structures, Gilabert, F. A. and Castellanos, A., EPL, 83, (2008). (DOI: 10.1209/0295-5075/83/10003) (abstract)

Uniaxial compression behavior of bulk nano-twinned gold from molecular dynamics simulation, Deng, Chuang and Sansoz, Frederic, FUNDAMENTALS OF NANOINDENTATION AND NANOTRIBOLOGY IV, 1049, 141-146 (2008). (DOI: ) (abstract)

Experimental Evaluation of Molecular Dynamics Simulations on Multi-core Systems, Alam, Sadaf R. and Agarwal, Pratul K. and Hampton, Scott S. and Ong, Hong, High Performance Computing - HiPC 2008, Proceedings, 5374, 131-141 (2008). (DOI: 10.1007/978-3-540-89894-8\_15) (abstract)

Blue Matter: Scaling of N-body simulations to one atom per node, Fitch, B. G. and Rayshubskiy, A. and Eleftheriou, M. and Ward, T. J. C. and Giampapa, M. E. and Pitman, M. C. and Pitera, J. W. and Swope, W. C. and Germain, R. S., IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 52, 145-158 (2008). (DOI: ) (abstract)

REVIEW OF MATHEMATICAL MODELS FOR PEBBLE DYNAMICS, Hu, Wenping and Yang, Xingtuan and Jiang, Shengyao, ICONE16: PROCEEDING OF THE 16TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING - 2008, VOL 2, , 719-727 (2008). (DOI: ) (abstract)

Can Software Reliability Outperform Hardware Reliability on High Performance Interconnects? A Case Study with MPI over InfiniBand, Koop, Matthew J. and Kumar, Rahul and Panda, Dhabaleswar K., ICS'08: PROCEEDINGS OF THE 2008 ACM INTERNATIONAL CONFERENCE ON SUPERCOMPUTING, , 145-154 (2008). (DOI: ) (abstract)

Early Evaluation of IBM BlueGene/P, Alam, S. and Barrett, R. and Bast, M. and Fahey, M. R. and Kuehn, J. and McCurdy, C. and Rogers, J. and Roth, P. and Sankaran, R. and Vetter, J. S. and Worley, P. and Yu, W., INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, , 303-314 (2008). (DOI: ) (abstract)

Asymmetric Interactions in Symmetric Multi-core Systems: Analysis, Enhancements and Evaluation, Scogland, T. and Balaji, P. and Feng, W. and Narayanaswamy, G., INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, , 716-727 (2008). (DOI: ) (abstract)

Parallel multiscale modeling of biopolymer dynamics with hydrodynamic correlations, Fyta, Maria and Sircar, Jayanta and Kaxiras, Efthimios, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 6, 25-37 (2008). (DOI: 10.1615/IntJMultCompEng.v6.i1.30) (abstract)

Dislocation nucleation in Sigma 3 asymmetric tilt grain boundaries, Tschopp, M. A. and McDowell, D. L., INTERNATIONAL JOURNAL OF PLASTICITY, 24, 191-217 (2008). (DOI: 10.1016/j.ijplas.2007.02.010) (abstract)

Planar defects on (112) in BCC crystals, Ostapovets, A. and Paidar, V., MATERIALS STRUCTURE \& MICROMECHANICS OF FRACTURE V, 567-568, 69-72 (2008). (DOI: ) (abstract)

A NEMD STUDY OF THE THERMAL CONDUCTIVITY AND SURFACE ROUGHNESS OF SILICON THIN FILMS, Chang, Tai-Ming and Weng, Chien-Chou and Huang, Mei-Jiau, MicroNano2008-2nd International Conference on Integration and Commercialization of Micro and Nanosystems, Proceedings, , 459-465 (2008). (DOI: ) (abstract)

Non-equilibrium molecular dynamics study of nanoscale thermal contact resistance, Xiang, Heng and Jiang, Pei-Xue and LIu, Qi-Xin, MOLECULAR SIMULATION, 34, 679-687 (2008). (DOI: 10.1080/08927020802101700) (abstract)

Relating biophysical properties across scales, Flenner, Elijah and Marga, Francoise and Neagu, Adrian and Kosztin, Loan and Forgacs, Gabor, MULTISCALE MODELING OF DEVELOPMENTAL SYSTEMS, 81, 461-483 (2008). (DOI: 10.1016/S0070-2153(07)81016-7) (abstract)

Molecular Dynamics Study of Ballistic Rearrangement of Surface Atoms during High Energy Ion Bombardment on Pd (001) Surface, Kim, Sang-Pil and Lee, Kwang-Ryeol, NSTI NANOTECH 2008, VOL 1, TECHNICAL PROCEEDINGS, , 495-498 (2008). (DOI: ) (abstract)

Molecular Dynamics Study on Thermodynamical Properties of Bulk Silicon Under Strain, Zhao, H. and Aluru, N. R., NSTI NANOTECH 2008, VOL 3, TECHNICAL PROCEEDINGS, , 651-654 (2008). (DOI: ) (abstract)

Aspects of a Parallel Molecular Dynamics Software for Nano-Fluidics, Bernreuther, Martin and Buchholz, Martin and Bungartz, Hans-Joachim, PARALLEL COMPUTING: ARCHITECTURES, ALGORITHMS AND APPLICATIONS, 15, 53-60 (2008). (DOI: ) (abstract)

Asynchronous parallel molecular dynamics simulations, Mederski, Jaroslaw and Mikulski, Lukasz and Bala, Piotr, PARALLEL PROCESSING AND APPLIED MATHEMATICS, 4967, 439-446 (2008). (DOI: ) (abstract)

Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites, Ockwig, Nathan W. and Cygan, Randall T. and Criscenti, Louise J. and Nenoff, Tina M., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 800-807 (2008). (DOI: 10.1039/b711949f) (abstract)

Aqueous divalent metal-nitrate interactions: hydration versus ion pairing, Xu, Man and Larentzos, James P. and Roshdy, Mazen and Criscenti, Louise J. and Allen, Heather C., PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10, 4793-4801 (2008). (DOI: 10.1039/b807090n) (abstract)

Atomistic simulations of dislocation nucleation at copper grain boundaries under uniaxial tension and compression, Tucker, Garritt J. and Tschopp, Mark A. and McDowell, David L., PLASTICITY, FAILURE AND FATIGUE IN STRUCTURAL MATERIALS-FROM MACRO TO NANO: PROCEEDINGS OF THE HAEL MUGHRABI HONORARY SYMPOSIUM, , 141-146 (2008). (DOI: ) (abstract)

Influence of grain boundary character on nanocrystalline plasticity, Tschopp, M. A. and Tiwari, S. and Chosh, S. and McDowell, D. L., PLASTICITY, FAILURE AND FATIGUE IN STRUCTURAL MATERIALS-FROM MACRO TO NANO: PROCEEDINGS OF THE HAEL MUGHRABI HONORARY SYMPOSIUM, , 215-220 (2008). (DOI: ) (abstract)

Reassessing Polymer Lifetime Prediction Methods with Improved Characterization and Diagnostics, Maxwell, Robert and Chinn, Sarah and Gee, Rid and Balazs, Bryan and Lacevic, Naida and Herberg, Julie and Gjersing, Erica and Patel, Mogon and Wheeler, Hilary and Wilson, Mark, POLYMER DURABILITY AND RADIATION EFFECTS, 978, 2-15 (2008). (DOI: ) (abstract)

Critical Carbon Nanotube Length in Fibers, Cornwell, C. F. and Majure, D. and Haskins, R. and Lee, N. J. and Ebeling, R. and Maier, R. and Marsh, C. and Bednar, A. and Kirgan, R. and Welch, C. R., PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2008, , 180-186 (2008). (DOI: 10.1109/DoD.HPCMP.UGC.2008.75) (abstract)

Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Effects of Chirality and Diameter on the Pullout Force in a Carbon Nanotube Bundle, Majure, D. L. and Haskins, R. W. and Lee, N. J. and Ebeling, R. M. and Maier, R. S. and Marsh, C. P. and Bednar, A. J. and Kirgan, R. A. and Welch, C. R. and Cornwell, Charles F., PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2008, , 201-207 (2008). (DOI: 10.1109/DoD.HPCMP.UGC.2008.76) (abstract)

Structure and Dynamics of Squalane Films on Solid Surfaces, Tsige, Mesfin and Patnaik, Soumya S., PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2008, , 252-255 (2008). (DOI: 10.1109/DoD.HPCMP.UGC.2008.29) (abstract)

Developing improved MD codes for understanding processive cellulases - art. no. 012049, Crowley, M. F. and Uberbacher, E. C. and Brooks, III, C. L. and Walker, R. C. and Nimlos, M. R. and Himmel, M. E., SCIDAC 2008: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 125, 12049 (2008). (DOI: 10.1088/1742-6596/125/1/012049) (abstract)

Peridynamics for multiscale materials modeling - art. no. 012078, Askari, E. and Bobaru, F. and Lehoucq, R. B. and Parks, M. L. and Silling, S. A. and Weckner, O., SCIDAC 2008: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING, 125, 12078 (2008). (DOI: 10.1088/1742-6596/125/1/012078) (abstract)

Generation of Realistic Amorphous Al(2)O(3) And ZrO(2) Samples By Hybrid Classical and First-Principle Molecular Dynamics Simulations, Chagarov, Evgueni A. and Kummel, Andrew C., SIGE, GE, AND RELATED COMPOUNDS 3: MATERIALS, PROCESSING, AND DEVICES, 16, 773-785 (2008). (DOI: 10.1149/1.2986837) (abstract)

Coarse-grained molecular modeling of non-ionic surfactant self-assembly, Shinoda, Wataru and DeVane, Russell and Klein, Michael L., SOFT MATTER, 4, 2454-2462 (2008). (DOI: 10.1039/b808701f) (abstract)

A Molecular Dynamics Study of the Influence of Atomic Scale Interfaces on the Coefficient of Thermal Expansion of Composite Materials, Khare, G. and Chandra, N., THERMAL CONDUCTIVITY 29: THERMAL EXPANSION 17, , 582-592 (2008). (DOI: ) (abstract)


2007

Spontaneous reorientation of bimetal multilayer nanowires, Ma, Fei and Ma, Sheng-Li and Xu, Ke-Wei and Chu, Paul K., APPLIED PHYSICS LETTERS, 91, (2007). (DOI: 10.1063/1.2827191) (abstract)

Surface tension of normal and branched alkanes, Ismail, Ahmed E. and Tsige, Mesfin and Veld, Pieter J. In `T and Grest, Gary S., MOLECULAR PHYSICS, 105, 3155-3163 (2007). (DOI: 10.1080/00268970701779663) (abstract)

Decoupling of exchange and persistence times in atomistic models of glass formers, Hedges, Lester O. and Maibaum, Lutz and Chandler, David and Garrahan, Juan P., JOURNAL OF CHEMICAL PHYSICS, 127, (2007). (DOI: 10.1063/1.2803062) (abstract)

Rotational relaxation in simple chain models, Heffernan, Julieanne V. and Budzien, Joanne and Avila, Francisco and Dotson, Taylor C. and Aston, Victoria J. and McCoy, John D. and Adolf, Douglas B., JOURNAL OF CHEMICAL PHYSICS, 127, (2007). (DOI: 10.1063/1.2798755) (abstract)

Morphology and diffusion mechanism of platinum nanoparticles on carbon nanotube bundles, Morrow, Brian H. and Striolo, Alberto, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 17905-17913 (2007). (DOI: 10.1021/jp071474o) (abstract)

MD simulation of effect of crystal orientation and cutting direction on nanometric cutting using AFM pin tool, Zhang, Jun-jie and Sun, Tao and Yan, Yong-Da and Liang, Ying-Chun and Dong, Shen, CHINESE JOURNAL OF CHEMICAL PHYSICS, 20, 619-624 (2007). (DOI: 10.1088/1674-0068/20/06/619-624) (abstract)

Interlayer structure and dynamics of alkylammonium-intercalated smectites with and without water: A molecular dynamics study, Liu, Xiandong and Lu, Xiancai and Wang, Rucheng and Zhou, Huiqun and Xu, Shijin, CLAYS AND CLAY MINERALS, 55, 554-564 (2007). (DOI: 10.1346/CCMN.2007.0550602) (abstract)

Polymer brushes near the crystallization density, He, G. -L. and Merlitz, H. and Sommer, J. -U. and Wu, C. -X., EUROPEAN PHYSICAL JOURNAL E, 24, 325-330 (2007). (DOI: 10.1140/epje/i2007-10243-y) (abstract)

Phase-change phenomena during electron-beam heating: Molecular dynamics simulations, Sanchez, Jaime A. and Menguec, M. Pinar, PHYSICAL REVIEW B, 76, (2007). (DOI: 10.1103/PhysRevB.76.224104) (abstract)

Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation, Zhang, Liqun and Greenfield, Michael L., JOURNAL OF CHEMICAL PHYSICS, 127, (2007). (DOI: 10.1063/1.2799189) (abstract)

Conformation and dynamics of arylthiol self-assembled monolayers on Au(111), Dirama, Taner E. and Johnson, Joel A., LANGMUIR, 23, 12208-12216 (2007). (DOI: 10.1021/la7015963) (abstract)

Activation volume and incipient plastic deformation of uniaxially-loaded gold nanowires at very high strain rates, Ma, F. and Ma, S. L. and Xu, K. W. and Chu, Paul K., NANOTECHNOLOGY, 18, (2007). (DOI: 10.1088/0957-4484/18/45/455702) (abstract)

Emergence of undulations and determination of materials properties in large-scale molecular dynamics simulation of layered double hydroxides, Thyveetil, Mary-Ann and Coveney, Peter V. and Suter, James L. and Greenwell, H. Chris, CHEMISTRY OF MATERIALS, 19, 5510-5523 (2007). (DOI: 10.1021/cm070923u) (abstract)

Molecular dynamics simulation of size-dependent structural and thermal properties of polymer nanofibers, Curgul, Sezen and Van Vliet, Krystyn J. and Rutledge, Gregory C., MACROMOLECULES, 40, 8483-8489 (2007). (DOI: 10.1021/ma0714666CCC:\$37.00) (abstract)

Structure and dynamics of water on aqueous barium ion and the {001} barite surface, Stack, Andrew G. and Rustad, James R., JOURNAL OF PHYSICAL CHEMISTRY C, 111, 16387-16391 (2007). (DOI: 10.1021/jp0747196) (abstract)

A molecular dynamics simulation study of inclusion size effect on polymeric nanocomposites, Cho, J. and Sun, C. T., COMPUTATIONAL MATERIALS SCIENCE, 41, 54-62 (2007). (DOI: 10.1016/j.commatsci.2007.03.001) (abstract)

Shock compression of monocrystalline copper: Atomistic Simulations, Cao, Buyang and Bringa, Eduardo M. and Meyers, Marc Andre, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 38A, 2681-2688 (2007). (DOI: 10.1007/s11661-007-9248-9) (abstract)

Atomistic simulations of the plasticity behavior of shock-induced polycrystalline nickel, Srinivasan, S. G. and Baskes, M. L., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 38A, 2716-2720 (2007). (DOI: 10.1007/s11661-007-9277-4) (abstract)

Molecular dynamics simulation of Ga penetration along Sigma 5 symmetric tilt grain boundaries in an Al bicrystal, Nam, Ho-Seok and Srolovitz, David J., PHYSICAL REVIEW B, 76, (2007). (DOI: 10.1103/PhysRevB.76.184114) (abstract)

Molecular dynamics simulation of plastic deformation of nanotwinned copper, Cao, A. J. and Wei, Y. G., JOURNAL OF APPLIED PHYSICS, 102, (2007). (DOI: 10.1063/1.2794884) (abstract)

Application of Ewald summations to long-range dispersion forces, in't Veld, Pieter J. and Ismail, Ahmed E. and Grest, Gary S., JOURNAL OF CHEMICAL PHYSICS, 127, (2007). (DOI: 10.1063/1.2770730) (abstract)

Simulated thermal decomposition and detonation of nitrogen cubane by molecular dynamics, Shi, Yunfeng and Brenner, Donald W., JOURNAL OF CHEMICAL PHYSICS, 127, (2007). (DOI: 10.1063/1.2779877) (abstract)

Atomistic simulations of homogeneous dislocation nucleation in single crystal copper, Tschopp, M. A. and Spearot, D. E. and McDowell, D. L., MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 15, 693-709 (2007). (DOI: 10.1088/0965-0393/15/7/001) (abstract)

Structure of poly(dialkylsiloxane) melts: Comparisons of wide-angle X-ray scattering, molecular dynamics simulations, and integral equation theory, Habenschuss, Anton and Tsige, Mesfin and Curro, John G. and Grest, Gary S. and Nath, Shyamal K., MACROMOLECULES, 40, 7036-7043 (2007). (DOI: 10.1021/ma0702290) (abstract)

Static and dynamic properties of polymer brushes at moderate and high grafting densities: A molecular dynamics study, He, Gui-Li and Merlitz, Holger and Sommer, Jens-Uwe and Wu, Chen-Xu, MACROMOLECULES, 40, 6721-6730 (2007). (DOI: 10.1021/ma0709831) (abstract)

Mechanical response of freestanding Au nanopillars under compression, Zepeda-Ruiz, Luis A. and Sadigh, Babak and Biener, Juergen and Hodge, Andrea M. and Hamza, Alex V., APPLIED PHYSICS LETTERS, 91, (2007). (DOI: 10.1063/1.2778761) (abstract)

An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations, Oh, Kwang Jin and Deng, Yuefan, COMPUTER PHYSICS COMMUNICATIONS, 177, 426-431 (2007). (DOI: 10.1016/j.cpc.2007.05.005) (abstract)

Fracture resistance of nanocrystalline Ni, Farkas, D., METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 38A, 2168-2173 (2007). (DOI: 10.1007/s11661-007-9180-z) (abstract)

Molecular dynamics study of equilibrium concentration profiles and the gradient energy coefficient in Cu-Pb nanodroplets, Hoyt, J. J., PHYSICAL REVIEW B, 76, (2007). (DOI: 10.1103/PhysRevB.76.094102) (abstract)

Designing synthetic vesicles that engulf nanoscopic particles, Smith, Kurt A. and Jasnow, David and Balazs, Anna C., JOURNAL OF CHEMICAL PHYSICS, 127, (2007). (DOI: 10.1063/1.2766953) (abstract)

Kinetic coefficient of steps at the Si(111) crystal-melt interface from molecular dynamics simulations, Buta, Dorel and Asta, Mark and Hoyt, Jeffrey J., JOURNAL OF CHEMICAL PHYSICS, 127, (2007). (DOI: 10.1063/1.2754682) (abstract)

Effect of particle size on melting of aluminum at nano scales, Puri, Puneesh and Yang, Vigor, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 11776-11783 (2007). (DOI: 10.1021/jp0724774) (abstract)

Vitrification of a monatomic metallic liquid, Bhat, M. H. and Molinero, V. and Soignard, E. and Solomon, V. C. and Sastry, S. and Yarger, J. L. and Angell, C. A., NATURE, 448, 787-U3 (2007). (DOI: 10.1038/nature06044) (abstract)

A fine grained parallel smooth particle mesh Ewald algorithm for biophysical simulation studies: Application to the 6-D torus QCDOC supercomputer, Fang, Bin and Martyna, Glenn and Deng, Yuefan, COMPUTER PHYSICS COMMUNICATIONS, 177, 362-377 (2007). (DOI: 10.1016/j.cpc.2007.01.011) (abstract)

Segue between favorable and unfavorable solvation, Maibaum, Lutz and Chandler, David, JOURNAL OF PHYSICAL CHEMISTRY B, 111, 9025-9030 (2007). (DOI: 10.1021/jp072266z) (abstract)

A micromechanical continuum model for the tensile behavior of shape memory metal nanowires, Liang, Wuwei and Srolovitz, David J. and Zhou, Min, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 55, 1729-1761 (2007). (DOI: 10.1016/j.jmps.2007.01.001) (abstract)

The coupled effects of geometry and surface orientation on the mechanical properties of metal nanowires, Ji, Changjiang and Park, Harold S., NANOTECHNOLOGY, 18, (2007). (DOI: 10.1088/0957-4484/18/30/305704) (abstract)

Atomic-level view of inelastic deformation in a shock loaded molecular crystal, Jaramillo, Eugenio and Sewell, Thomas D. and Strachan, Alejandro, PHYSICAL REVIEW B, 76, (2007). (DOI: 10.1103/PhysRevB.76.064112) (abstract)

Size-dependent elastic properties of Ni nanofilms by molecular dynamics simulation, Yang, Zhenyu and Zhao, Ya-Pu, SURFACE REVIEW AND LETTERS, 14, 661-665 (2007). (DOI: 10.1142/S0218625X07010032) (abstract)

Structure and dynamics of water near the interface with oligo(ethylene oxide) self-assembled monolayers, Ismail, Ahmed E. and Grest, Gary S. and Stevens, Mark J., LANGMUIR, 23, 8508-8514 (2007). (DOI: 10.1021/la700829r) (abstract)

Molecular nanomechanics of nascent bone: fibrillar toughening by mineralization, Buehler, Markus J., NANOTECHNOLOGY, 18, (2007). (DOI: 10.1088/0957-4484/18/29/295102) (abstract)

Entropic elasticity controls nanomechanics of single tropocollagen molecules, Buehler, Markus J. and Wong, Sophie Y., BIOPHYSICAL JOURNAL, 93, 37-43 (2007). (DOI: 10.1529/biophysj.106.102616) (abstract)

Surface melting of superheated crystals. Atomistic simulation study, Kuksin, A. Yu. and Norman, G. E. and Stegailov, V. V. and Yanilkin, A. V., COMPUTER PHYSICS COMMUNICATIONS, 177, 34-37 (2007). (DOI: 10.1016/j.cpc.2007.02.073) (abstract)

On the memory access patterns of supercomputer applications: Benchmark selection and its implications, Murphy, Richard C. and Kogge, Peter M., IEEE TRANSACTIONS ON COMPUTERS, 56, 937-945 (2007). (DOI: 10.1109/TC.2007.1039) (abstract)

Strengthening in gold nanopillars with nanoscale twins, Afanasyev, Konstantin A. and Sansoz, Frederic, NANO LETTERS, 7, 2056-2062 (2007). (DOI: 10.1021/nl070959l) (abstract)

Atomistic simulations of crack nucleation and intergranular fracture in bulk nanocrystalline nickel, Cao, Ajing and Wei, Yueguang, PHYSICAL REVIEW B, 76, (2007). (DOI: 10.1103/PhysRevB.76.024113) (abstract)

``Effective'' negative surface tension: A property of coated nanoaerosols relevant to the atmosphere, Chakraborty, Purnendu and Zachariah, Michael R., JOURNAL OF PHYSICAL CHEMISTRY A, 111, 5459-5464 (2007). (DOI: 10.1021/jp070226p) (abstract)

Slip length and contact angle over hydrophobic surfaces, Voronov, Roman S. and Papavassiliou, Dimitrios V. and Lee, Lloyd L., CHEMICAL PHYSICS LETTERS, 441, 273-276 (2007). (DOI: 10.1016/j.cplett.2007.05.013) (abstract)

Large-scale molecular dynamics study of montmorillonite clay: Emergence of undulatory fluctuations and determination of material properties, Suter, James L. and Coveney, Peter V. and Greenwell, H. Chris and Thyveetil, Mary-Ann, JOURNAL OF PHYSICAL CHEMISTRY C, 111, 8248-8259 (2007). (DOI: 10.1021/jp070294b) (abstract)

Structure and free volume of < 110 > symmetric tilt grain boundaries with the E structural unit, Tschopp, M. A. and Tucker, G. J. and McDowell, D. L., ACTA MATERIALIA, 55, 3959-3969 (2007). (DOI: 10.1016/j.actamat.2007.03.012) (abstract)

Structural transformations in single-crystal iron during shock-wave compression and tension: Molecular dynamics simulation, Stegailov, V. V. and Yanilkin, A. V., JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 104, 928-935 (2007). (DOI: 10.1134/S1063776107060106) (abstract)

Charge inversion of divalent ionic solutions in silica channels, Lorenz, Christian D. and Travesset, Alex, PHYSICAL REVIEW E, 75, (2007). (DOI: 10.1103/PhysRevE.75.061202) (abstract)

Many-body potential for point defect clusters in Fe-C alloys, Lau, Timothy T. and Foerst, Clemens J. and Lin, Xi and Gale, Julian D. and Yip, Sidney and Van Vliet, Krystyn J., PHYSICAL REVIEW LETTERS, 98, (2007). (DOI: 10.1103/PhysRevLett.98.215501) (abstract)

Local dynamics and primitive path analysis for a model polymer melt near a surface, Vladkov, Mihail and Barrat, Jean-Louis, MACROMOLECULES, 40, 3797-3804 (2007). (DOI: 10.1021/ma062607r) (abstract)

Coarse-grained and reverse-mapped united-atom simulations of long-chain atactic polystyrene melts: Structure, thermodynamic properties, chain conformation, and entanglements, Spyriouni, Theodora and Tzoumanekas, Christos and Theodorou, Doros and Mueller-Plathe, Florian and Milano, Giuseppe, MACROMOLECULES, 40, 3876-3885 (2007). (DOI: 10.1021/ma0700983) (abstract)

Molecular flexibility effects upon liquid dynamics, Heffernan, Julieanne V. and Budzien, Joanne and Wilson, Aaron T. and Baca, Robert J. and Aston, Victoria J. and Avila, Francisco and McCoy, John D. and Adolf, Douglas B., JOURNAL OF CHEMICAL PHYSICS, 126, (2007). (DOI: 10.1063/1.2730502) (abstract)

Molecular dynamics modeling of ion adsorption to the basal surfaces of kaolinite, Vasconcelos, Igor F. and Bunker, Bruce A. and Cygan, Randall T., JOURNAL OF PHYSICAL CHEMISTRY C, 111, 6753-6762 (2007). (DOI: 10.1021/jp065687+) (abstract)

Analyzing properties of model asphalts using molecular simulation, Zhang, Liqun and Greenfield, Michael L., ENERGY \& FUELS, 21, 1712-1716 (2007). (DOI: 10.1021/ef060658j) (abstract)

The effect of defects on the mechanical behavior of silver shape memory nanowires, Ji, Changjiang and Park, Harold S., JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 4, 578-587 (2007). (DOI: ) (abstract)

Molecular dynamics investigation of adhesion between TATB surfaces and amorphous fluoropolymers, Gee, Richard H. and Maiti, Amitesh and Bastea, Sorin and Fried, Laurence E., MACROMOLECULES, 40, 3422-3428 (2007). (DOI: 10.1021/ma0702501) (abstract)

Annealing twins in nanocrystalline fcc metals: A molecular dynamics simulation, Farkas, Diana and Bringa, Eduardo and Caro, Alfredo, PHYSICAL REVIEW B, 75, (2007). (DOI: 10.1103/PhysRevB.75.184111) (abstract)

Molecular dynamics simulations of coherent optical photon emission from shock waves in crystals, Reed, Evan J. and Soljacic, Marin